ChemSpider 2D Image | (S)-(+)-sec-Butylamine | C4H11N

(S)-(+)-sec-Butylamine

  • Molecular FormulaC4H11N
  • Average mass73.137 Da
  • Monoisotopic mass73.089149 Da
  • ChemSpider ID5145745
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-(+)-sec-Butylamine
(+)-sec-Butylamine
(2S)-(+)-2-Aminobutane
(2S)-(+)-Butan-2-amine
(2S)-2-Butanamin [German] [ACD/IUPAC Name]
(2S)-2-Butanamine [ACD/IUPAC Name]
(2S)-2-Butanamine [French] [ACD/IUPAC Name]
(2S)-Butan-2-amine
(S)-(+)-2-Aminobutane
(S)-(+)-2-Butylamine
More...

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

19498_FLUKA [DBID]
296651_ALDRICH [DBID]
MFCD00001072 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 62.9±8.0 °C at 760 mmHg
Vapour Pressure: 174.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±0.0 kJ/mol
Flash Point: -19.4±0.0 °C
Index of Refraction: 1.403
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 98.6±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) =  0.76
    Log Kow (Exper. database match) =  0.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  175  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -104 deg C
    BP  (exp database):  63 deg C
    VP  (exp database):  1.78E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.19e+005
       log Kow used: 0.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.12e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.349e+005 mg/L
    Wat Sol (Exper. database match) =  112000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.53E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (exp database)
  Log Kaw used:  -2.204  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0620  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5274
   Biowin6 (MITI Non-Linear Model):   0.6221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7144
 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):  2.37E+004 Pa (178 mm Hg)
  Log Koa (Koawin est  ): 2.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-010 
       Octanol/air (Koa) model:  2.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-009 
       Mackay model           :  1.01E-008 
       Octanol/air (Koa) model:  1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6750 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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: 0.74 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000153 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.145  hours
    Half-Life from Model Lake :      116.9  hours   (4.872 days)

 Removal In Wastewater Treatment:
    Total removal:               8.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                7.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            5.75         1000       
   Water     51.1            360          1000       
   Soil      46.5            720          1000       
   Sediment  0.0984          3.24e+003    0          
     Persistence Time: 202 hr




                    

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