ChemSpider 2D Image | (1E)-1-Amino-N-[(4S)-4-amino-4-carboxybutyl]-1-butaniminium | C9H20N3O2

(1E)-1-Amino-N-[(4S)-4-amino-4-carboxybutyl]-1-butaniminium

  • Molecular FormulaC9H20N3O2
  • Average mass202.273 Da
  • Monoisotopic mass202.154999 Da
  • ChemSpider ID4451493

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E)-1-Amino-N-[(4S)-4-amino-4-carboxybutyl]-1-butaniminium [ACD/IUPAC Name]
(1E)-1-Amino-N-[(4S)-4-amino-4-carboxybutyl]-1-butaniminium [German] [ACD/IUPAC Name]
(1E)-1-Amino-N-[(4S)-4-amino-4-carboxybutyl]-1-butaniminium [French] [ACD/IUPAC Name]
L-Norvaline, 5-[[(1E)-1-aminobutylidene]ammonio]- [ACD/Index Name]
VIO

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

Density:
Boiling Point: 379.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.0±6.0 kJ/mol
Flash Point: 183.6±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.36E-010 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: -5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.962E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.48  (KowWin est)
  Log Kaw used:  -18.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.8687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5124
   Biowin6 (MITI Non-Linear Model):   0.4646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6470
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 13.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  7.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4030 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.7
      Log Koc:  2.120 

 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: -5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.166E+017  hours   (1.319E+016 days)
    Half-Life from Model Lake : 3.454E+018  hours   (1.439E+017 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       3.21e-010       3.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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