ChemSpider 2D Image | (+)-2-amino-1-butanol | C4H11NO

(+)-2-amino-1-butanol

  • Molecular FormulaC4H11NO
  • Average mass89.136 Da
  • Monoisotopic mass89.084061 Da
  • ChemSpider ID107204

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-2-amino-1-butanol
(2S)-2-Amino-1-butanol [ACD/IUPAC Name]
(2S)-2-Amino-1-butanol [German] [ACD/IUPAC Name]
(2S)-2-Amino-1-butanol [French] [ACD/IUPAC Name]
(2S)-2-aminobutan-1-ol
(S)-(+)-2-Amino-1-butanol
(S)-2-Amino-1-butanol
1-Butanol, 2-amino-, (2S)- [ACD/Index Name]
1-Butanol, 2-amino-, (S)-
1-Butanol, 2-amino-,(2S)-
More...

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

98JEM4YEBR [DBID]
MFCD00064418 [DBID]
07178_FLUKA [DBID]
07180_FLUKA [DBID]
132527_ALDRICH [DBID]
1718929 [DBID]
307084_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:98JEM4YEBR [DBID]
UNII-98JEM4YEBR [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 177.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.1±6.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 96.1±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.272  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2 deg C
    BP  (exp database):  178 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.70 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -7.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0177
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6899
   Biowin6 (MITI Non-Linear Model):   0.8101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9527
 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):  32.3 Pa (0.242 mm Hg)
  Log Koa (Koawin est  ): 6.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-008 
       Octanol/air (Koa) model:  1.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-006 
       Mackay model           :  7.44E-006 
       Octanol/air (Koa) model:  0.000148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7727 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.973
      Log Koc:  0.473 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.531E+005  hours   (3.554E+004 days)
    Half-Life from Model Lake : 9.306E+006  hours   (3.878E+005 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       0.0149          4.77         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 571 hr

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