ChemSpider 2D Image | 2-Isopropyl-4-pentenamide | C8H15NO

2-Isopropyl-4-pentenamide

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID8938

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

2-(1-Methylethyl)-4-pentenamide
299-78-5 [RN]
2-Isopropyl-4-pentenamid [German] [ACD/IUPAC Name]
2-Isopropyl-4-pentenamide [ACD/IUPAC Name]
2-Isopropyl-4-penténamide [French] [ACD/IUPAC Name]
2-Isopropylpent-4-enamide
4-Pentenamide, 2-(1-methylethyl)- [ACD/Index Name]
2-(propan-2-yl)pent-4-enamide
30837-62-8 [RN]
4-Pentenamide,2-(1-methylethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:ZOF4719QS5 [DBID]
ZOF4719QS5 [DBID]
AI3-61022 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 251.3±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 105.8±21.5 °C
    Index of Refraction: 1.451
    Molar Refractivity: 42.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.88
    ACD/KOC (pH 5.5): 108.22
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 108.22
    Polar Surface Area: 43 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 157.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00496  (Modified Grain method)
    Subcooled liquid VP: 0.0116 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):  4324
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8329  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3861
   Biowin6 (MITI Non-Linear Model):   0.4229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4172
 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):  1.55 Pa (0.0116 mm Hg)
  Log Koa (Koawin est  ): 7.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-006 
       Octanol/air (Koa) model:  4.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-005 
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.000333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0444 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.3
      Log Koc:  2.254 

 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 = 0.456 (BCF = 2.857)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+004  hours   (635.8 days)
    Half-Life from Model Lake : 1.666E+005  hours   (6940 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.36            4.82         1000       
   Water     34.8            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 456 hr

    Click to predict properties on the Chemicalize site


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