InChI=1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

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Search term: ULSIYEODSMZIPX-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	975
Empirical Formula:	C₈H₁₁NO
Molecular Weight:	137.179
Nominal Mass:	137 Da
Average Mass:	137.179 Da
Monoisotopic Mass:	137.084064 Da

Systematic Name:

2-amino-1-phenyl-ethanol

SMILES:

OC(c1ccccc1)CN

InChI:

InChI=1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

InChIKey:

ULSIYEODSMZIPX-UHFFFAOYAE

Std. InChI:

InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

Std. InChIKey:

ULSIYEODSMZIPX-UHFFFAOYSA-N

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Supplemental Information

Links & References

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

experimental physchem properties

Melting Point: 56 - 58 C

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: 160 C at 17 mm Hg

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

miscellaneous

Appearance: white solid

Visual appearance of the given substance.

Stability: Stable. Incompatible with oxidizing agents, acids, acid chlorides,acid anhydrides.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: IPR-MUS LD50 250 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses. Adequate ventilation.

See Chemical Safety

Names and Synonyms

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

231-469-1 [EINECS/ELINCS]

2-Amino-1-phenylethanol

2-Amino-1-phényléthanol

a-(Aminomethyl)benzenemethanol

a-(Aminomethyl)benzyl Alcohol

benzenemethanol, alpha-(aminomethyl)-

beta-hydroxy-beta-phenyl-Ethylamine

beta-hydroxy-Phenethylamine

b-Hydroxyphenethylamine

dl-beta-Phenyl-beta-hydroxyethylamine

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:	0.46	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.5	ACD/LogD (pH 7.4):	-1.16
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1.01
#H bond acceptors:	2	#H bond donors:	3
#Freely Rotating Bonds:	4	Polar Surface Area:	12.47 Å²
Index of Refraction:	1.572	Molar Refractivity:	40.87 cm³
Molar Volume:	124.1 cm³	Polarizability:	16.2 10^-24cm³
Surface Tension:	48.8 dyne/cm	Density:	1.104 g/cm³
Flash Point:	125.3 °C	Enthalpy of Vaporization:	55.18 kJ/mol
Boiling Point:	283.5 °C at 760 mmHg	Vapour Pressure:	0.00148 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    BP  (exp database):  160 @ 17 mm Hg deg C
    Subcooled liquid VP: 0.0022 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):  1e+006
       log Kow used: -0.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.58e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  45800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -8.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1229
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5792
   Biowin6 (MITI Non-Linear Model):   0.6405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9462
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.293 Pa (0.0022 mm Hg)
  Log Koa (Koawin est  ): 8.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000369 
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8017 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.88
      Log Koc:  1.555 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+007  hours   (9.62E+005 days)
    Half-Life from Model Lake : 2.519E+008  hours   (1.049E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000697        5.73         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

SimBioSys LASSO

Descriptors: 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 5, 3, 0, 6, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.71
Serine Proteases	Thrombin	1ba8	0.04
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.04
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	NA, neuraminidase	1a4g	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00