Found 11 results

Search term: MF = 'C_{6}H_{4}D_{3}NO'
ChemSpider 2D Image | 1-(~2~H_3_)Vinyl-1,2-dihydro-3H-pyrrol-3-one | C6H4D3NO

1-(2H3)Vinyl-1,2-dihydro-3H-pyrrol-3-one

  • Molecular FormulaC6H4D3NO
  • Average mass112.144 Da
  • Monoisotopic mass112.071594 Da
  • ChemSpider ID9084781

  • Non-standard isotope - Non-standard isotope

More details:

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

1-(2H3)Vinyl-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
1-(2H3)Vinyl-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
1-(2H3)Vinyl-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
3H-Pyrrol-3-one, 1-(ethenyl-d3)-1,2-dihydro- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 180.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 69.4±14.8 °C
Index of Refraction: 1.639
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.32
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.32
Polar Surface Area: 20 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 90.4±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.137e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8728e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.719E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -4.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4972
   Biowin2 (Non-Linear Model)     :   0.2285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4711
   Biowin6 (MITI Non-Linear Model):   0.4374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1183
 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):  122 Pa (0.913 mm Hg)
  Log Koa (Koawin est  ): 5.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-008 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.9E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4054 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.9
      Log Koc:  1.037 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1949  hours   (81.2 days)
    Half-Life from Model Lake : 2.135E+004  hours   (889.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           2.15         1000       
   Water     50.9            900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 589 hr

Click to predict properties on the Chemicalize site


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