ChemSpider 2D Image | N-Isopropylvalinamide | C8H18N2O

N-Isopropylvalinamide

  • Molecular FormulaC8H18N2O
  • Average mass158.241 Da
  • Monoisotopic mass158.141907 Da
  • ChemSpider ID14647543

More details:






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

Butanamide, 2-amino-3-methyl-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropylvalinamid [German] [ACD/IUPAC Name]
N-Isopropylvalinamide [ACD/IUPAC Name]
N-Isopropylvalinamide [French] [ACD/IUPAC Name]
1161069-91-5 [RN]
1236256-85-1 [RN]
2-AMINO-3-METHYL-N-(PROPAN-2-YL)BUTANAMIDE
2-amino-3-methyl-N-propan-2-ylbutanamide
2-Amino-N-isopropyl-3-methylbutanamide
2-Amino-N-isopropyl-3-methyl-butyramide
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 282.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 124.9±22.6 °C
Index of Refraction: 1.451
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.36
Polar Surface Area: 55 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 171.3±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000712  (Modified Grain method)
    Subcooled liquid VP: 0.00258 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):  2.778e+004
       log Kow used: 0.47 (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 :   2.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -8.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0362
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2509
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3703
 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):  0.344 Pa (0.00258 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3329 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.5
      Log Koc:  2.194 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.541E+006  hours   (1.475E+005 days)
    Half-Life from Model Lake : 3.863E+007  hours   (1.61E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00478         4.33         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 586 hr




                    

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