InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1

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Search term: KWTSXDURSIMDCE-MRVPVSSYBH
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Inherent Properties, Identifiers and References

ChemSpider ID:	30477
Empirical Formula:	C₉H₁₃N
Molecular Weight:	135.2062
Nominal Mass:	135 Da
Average Mass:	135.2062 Da
Monoisotopic Mass:	135.104799 Da

Systematic Name:

(2R)-1-phenylpropan-2-amine

SMILES:

N[C@@H](Cc1ccccc1)C

InChI:

InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1

InChIKey:

KWTSXDURSIMDCE-MRVPVSSYBH

Std. InChI:

InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1

Std. InChIKey:

KWTSXDURSIMDCE-MRVPVSSYSA-N

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Names and Synonyms

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

(-)-(R)-Amphetamine

(-)-a-Methylphenethylamine

(-)-Phenaminum

(2R)-(-)-Amphetamine

(2R)-1-Phenylpropan-2-amine

(aR)-a-Methylbenzeneethanamine

(R)-(-)-Amphetamine

(R)-1-Methyl-2-phenylethylamine

(R)-1-Phenyl-2-aminopropane

(R)-1-Phenyl-2-propylamine

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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:	1.81	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.28	ACD/LogD (pH 7.4):	-0.63
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:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.527	Molar Refractivity:	43.92 cm³
Molar Volume:	142.8 cm³	Polarizability:	17.41 10^-24cm³
Surface Tension:	36.1 dyne/cm	Density:	0.946 g/cm³
Flash Point:	87.4 °C	Enthalpy of Vaporization:	43.77 kJ/mol
Boiling Point:	201.5 °C at 760 mmHg	Vapour Pressure:	0.307 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  203 deg C
    VP  (exp database):  2.40E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.803e+004
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3872
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3528 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      631.6  hours   (26.31 days)
    Half-Life from Model Lake :       6987  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           5.2          1000       
   Water     34.8            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0981          3.24e+003    0          
     Persistence Time: 401 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Serine Proteases	Thrombin	1ba8	0.75
Serine Proteases	Trypsin	1bju	0.58
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.23
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
Other Enzymes	NA, neuraminidase	1a4g	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
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	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
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	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
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00