ChemSpider 2D Image | L-Alaninol | C3H9NO

L-Alaninol

  • Molecular FormulaC3H9NO
  • Average mass75.110 Da
  • Monoisotopic mass75.068413 Da
  • ChemSpider ID72545

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alaninol
(+)-2-aminopropanol
(+)-Alaninol
(2S)-(+)-2-Aminopropan-1-ol
(2S)-2-Amino-1-propanol [ACD/IUPAC Name]
(2S)-2-Amino-1-propanol [German] [ACD/IUPAC Name]
(2S)-2-Amino-1-propanol [French] [ACD/IUPAC Name]
(2S)-2-aminopropan-1-ol
(S)-(+)-2-Amino-1-propanol
(S)-2-Amino-1-propanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00064412 [DBID]
03.11.2749 [DBID]
05225_FLUKA [DBID]
05230_FLUKA [DBID]
2749113 [DBID]
297682_ALDRICH [DBID]
A76206_ALDRICH [DBID]
KBio3_002920 [DBID]
MFCD00064413 [DBID]
SPBio_000781 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 174.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -3.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 79.6±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.334  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  174.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -7.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0243
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9121  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6823
   Biowin6 (MITI Non-Linear Model):   0.8063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9267
 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):  39.6 Pa (0.297 mm Hg)
  Log Koa (Koawin est  ): 6.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-008 
       Octanol/air (Koa) model:  7.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-006 
       Mackay model           :  6.06E-006 
       Octanol/air (Koa) model:  6.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5198 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538
      Log Koc:  0.187 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+006  hours   (4.332E+004 days)
    Half-Life from Model Lake : 1.134E+007  hours   (4.726E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0113          5.4          1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr

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