ChemSpider 2D Image | Valpromide | C8H17NO

Valpromide

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID64264

More details:



Featured data source



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

2430-27-5 [RN]
2-Propylpentanamid [German] [ACD/IUPAC Name]
2-Propylpentanamide [ACD/IUPAC Name]
2-Propylpentanamide [French] [ACD/IUPAC Name]
2-Propylpentanimidic acid [ACD/IUPAC Name]
2-Propylpentanimidsäure [German] [ACD/IUPAC Name]
Acide 2-propylpentanimidique [French] [ACD/IUPAC Name]
Ethylmethyl valeramide
Pentanamide, 2-propyl- [ACD/Index Name]
Pentanimidic acid, 2-propyl- [ACD/Index Name]
More...

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

BRN 1750444 [DBID]
D02766 [DBID]
ZINC00002238 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 80.0±22.6 °C
Index of Refraction: 1.457
Molar Refractivity: 41.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 30.6±7.0 dyne/cm
Molar Volume: 153.5±7.0 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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000658  (Modified Grain method)
    MP  (exp database):  125 deg C
    Subcooled liquid VP: 0.00652 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):  2806
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6443.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5605
   Biowin6 (MITI Non-Linear Model):   0.7178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0472
 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):  0.869 Pa (0.00652 mm Hg)
  Log Koa (Koawin est  ): 7.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-006 
       Octanol/air (Koa) model:  5.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.000403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7943 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.6
      Log Koc:  2.321 

 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 = 0.617 (BCF = 4.144)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+004  hours   (477.1 days)
    Half-Life from Model Lake :  1.25E+005  hours   (5209 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.697           16.3         1000       
   Water     30.2            360          1000       
   Soil      69              720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 522 hr




                    

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