InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1

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Search term: RQEUFEKYXDPUSK-SSDOTTSWBC
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Inherent Properties, Identifiers and References

ChemSpider ID:	558356
Empirical Formula:	C₈H₁₁N
Molecular Weight:	121.1796
Nominal Mass:	121 Da
Average Mass:	121.1796 Da
Monoisotopic Mass:	121.089149 Da

Systematic Name:

(1R)-1-phenylethanamine

SMILES:

N[C@@H](c1ccccc1)C

InChI:

InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1

InChIKey:

RQEUFEKYXDPUSK-SSDOTTSWBC

Std. InChI:

InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1

Std. InChIKey:

RQEUFEKYXDPUSK-SSDOTTSWSA-N

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experimental physchem properties

Melting Point: -10

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -10

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 187

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 187

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 71(159F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 71(159F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.948

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.948

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5260

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.5260

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Optical Rotation: +29 (c=10 in ethanol)

No description available

Optical Rotation: +30 (c=10 in ethanol)

No description available

miscellaneous

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(1R)-1-Phenylethanamine

(R)-.alpha.-Methylbenzenemethanamine

Benzenemethanamine, .alpha.-methyl-, (R)-

benzenemethanamine, alpha-methyl-, (alphaR)-

benzenemethanamine, a-methyl-, (aR)-

(alphaR)-alpha-methylbenzenemethanamine

(R)-(+)-1-Phenylethylamine

(R)-(+)-alpha-Methylbenzylamine

(R)-alpha-methylbenzenemethanamine

1-Phenylethanamine

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	1.44	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.63	ACD/LogD (pH 7.4):	-0.84
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.533	Molar Refractivity:	39.34 cm³
Molar Volume:	126.6 cm³	Polarizability:	15.59 10^-24cm³
Surface Tension:	36.5 dyne/cm	Density:	0.956 g/cm³
Flash Point:	75.8 °C	Enthalpy of Vaporization:	41.93 kJ/mol
Boiling Point:	183 °C at 760 mmHg	Vapour Pressure:	0.788 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.541  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  187 deg C
    Subcooled liquid VP: 0.624 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.438e+004
       log Kow used: 1.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.2e+004 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16951 mg/L
    Wat Sol (Exper. database match) =  42000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4167
   Biowin6 (MITI Non-Linear Model):   0.4074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7079
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 5.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  2.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  1.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8352 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.9
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.445 (BCF = 2.786)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      794.9  hours   (33.12 days)
    Half-Life from Model Lake :       8763  hours   (365.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.697           5.86         1000       
   Water     38.3            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 384 hr

SimBioSys LASSO

Descriptors: 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 5, 1, 0, 6, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Serine Proteases	Thrombin	1ba8	0.87
Serine Proteases	Trypsin	1bju	0.58
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.20
Other Enzymes	NA, neuraminidase	1a4g	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00