ChemSpider 2D Image | L-Norvaline | C5H11NO2

L-Norvaline

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID58608
  • defined stereocentres - 1 of 1 defined stereocentres


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

L-Norvaline [ACD/Index Name] [ACD/IUPAC Name]
(2S)-2-aminopentanoic acid
(S)-(+)-2-Aminopentanoic acid
(S)-2-Aminopentanoic acid
(S)-2-AMINOVALERIC ACID
(S)-norvaline
6600-40-4 [RN]
a-L-Aminopentanoic acid
L(+)-Norvaline
L-(+)-Norvaline
More...

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

A70UKS48FE [DBID]
MFCD00064421 [DBID]
C01826 [DBID]
CHEBI:18314 [DBID]
LI7 [DBID]
N7627_SIGMA [DBID]
NSC 203786 [DBID]
ZINC00391821 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 88.6±22.6 °C
Index of Refraction: 1.464
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 109.7±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) =  -2.01
    Log Kow (Exper. database match) =  -2.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-009  (Modified Grain method)
    MP  (exp database):  307 deg C
    Subcooled liquid VP: 6.84E-006 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):  5.544e+004
       log Kow used: -2.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  8.39e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1e+005 mg/L (18 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49285 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  83900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  MERCK INDEX (1996)

 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-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (exp database)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9183
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3293  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1076  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6266
   Biowin6 (MITI Non-Linear Model):   0.6840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0067
 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):  0.000912 Pa (6.84E-006 mm Hg)
  Log Koa (Koawin est  ): 4.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8929 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.073
      Log Koc:  0.705 

 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: -2.11 (expkow database)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.41E+005  hours   (1.004E+004 days)
    Half-Life from Model Lake : 2.629E+006  hours   (1.095E+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       0.144           6.28         1000       
   Water     35.5            208          1000       
   Soil      64.3            416          1000       
   Sediment  0.0615          1.87e+003    0          
     Persistence Time: 359 hr




                    

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