ChemSpider 2D Image | 3-Methylisovalinamide | C6H14N2O

3-Methylisovalinamide

  • Molecular FormulaC6H14N2O
  • Average mass130.188 Da
  • Monoisotopic mass130.110611 Da
  • ChemSpider ID7969540

More details:






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

2-Amino-2,3-dimethylbutacetamide
2-Amino-2,3-dimethylbutyramide
3-Methylisovalinamid [German] [ACD/IUPAC Name]
3-Methylisovalinamide [ACD/IUPAC Name]
3-Méthylisovalinamide [French] [ACD/IUPAC Name]
40963-14-2 [RN]
Butanamide, 2-amino-2,3-dimethyl- [ACD/Index Name]
(S)-2-Amino-2,3-dimethylbutanamide
[40963-14-2] [RN]
121-78-8 [RN]
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 242.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 100.6±22.6 °C
    Index of Refraction: 1.469
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.40
    ACD/LogD (pH 5.5): -2.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.89
    Polar Surface Area: 69 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 132.5±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) =  -0.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  271.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  81.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00255  (Modified Grain method)
        Subcooled liquid VP: 0.00875 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):  1.096e+004
           log Kow used: -0.45 (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 :   7.13E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.986E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.45  (KowWin est)
      Log Kaw used:  -8.535  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.085
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8656
       Biowin2 (Non-Linear Model)     :   0.9622
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6696  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7552  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5029
       Biowin6 (MITI Non-Linear Model):   0.4319
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2933
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.17 Pa (0.00875 mm Hg)
      Log Koa (Koawin est  ): 8.085
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.57E-006 
           Octanol/air (Koa) model:  2.99E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.29E-005 
           Mackay model           :  0.000206 
           Octanol/air (Koa) model:  0.00238 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.4310 E-12 cm3/molecule-sec
          Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.084 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  56.86
          Log Koc:  1.755 
    
     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: -0.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.369E+006  hours   (3.904E+005 days)
        Half-Life from Model Lake : 1.022E+008  hours   (4.259E+006 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       0.000996        8.17         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 975 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement