ChemSpider 2D Image | 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL | C10H15NO

3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID4450712
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,3S)-3-Amino-4-phenyl-2-butanol [ACD/IUPAC Name]
(2R,3S)-3-Amino-4-phenyl-2-butanol [German] [ACD/IUPAC Name]
(2R,3S)-3-Amino-4-phényl-2-butanol [French] [ACD/IUPAC Name]
3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL
Benzenepropanol, β-amino-α-methyl-, (αR,βS)- [ACD/Index Name]
(2R,3S)-3-amino-4-phenylbutan-2-ol
1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
HHG
HPB

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 309.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 140.8±22.3 °C
Index of Refraction: 1.550
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 46 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 157.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000246  (Modified Grain method)
    Subcooled liquid VP: 0.000514 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):  1.638e+005
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9095e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -8.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1642
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.2264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3541
 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):  0.0685 Pa (0.000514 mm Hg)
  Log Koa (Koawin est  ): 9.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  0.000589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  0.045 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9486 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.3
      Log Koc:  2.010 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+007  hours   (5.996E+005 days)
    Half-Life from Model Lake :  1.57E+008  hours   (6.541E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0012          4.08         1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr




                    

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