ChemSpider 2D Image | (R)-vinclozolin | C12H9Cl2NO3

(R)-vinclozolin

  • Molecular FormulaC12H9Cl2NO3
  • Average mass286.111 Da
  • Monoisotopic mass284.995941 Da
  • ChemSpider ID682273

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-3-(3,5-Dichlorophenyl)-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
(5R)-3-(3,5-Dichlorophényl)-5-méthyl-5-vinyl-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5R)-3-(3,5-Dichlorphenyl)-5-methyl-5-vinyl-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
(R)-vinclozolin
2,4-Oxazolidinedione, 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-, (5R)- [ACD/Index Name]
(5R)-3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione
(5R)-3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione
(5R)-3-(3,5-dichlorophenyl)-5-methyl-5-vinyloxazolidine-2,4-dione
(5R)-3-(3,5-dichlorophenyl)-5-methyl-5-vinyl-oxazolidine-2,4-dione
(5R)-3-(3,5-dichlorophenyl)-5-methyl-5-vinyl-oxazolidine-2,4-quinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00273494 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 369.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.5±30.7 °C
Index of Refraction: 1.640
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.21
ACD/KOC (pH 5.5): 1427.45
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.21
ACD/KOC (pH 7.4): 1427.45
Polar Surface Area: 47 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 191.2±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) =  3.03
    Log Kow (Exper. database match) =  3.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-008  (Modified Grain method)
    MP  (exp database):  108 deg C
    BP  (exp database):  131 @ 0.05 mm Hg deg C
    VP  (exp database):  1.20E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 7.94E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.28
       log Kow used: 3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.6 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0511 mg/L
    Wat Sol (Exper. database match) =  2.60
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.33E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (exp database)
  Log Kaw used:  -6.265  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0626
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9416  (months      )
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0155
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8891
 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):  0.000106 Pa (7.94E-007 mm Hg)
  Log Koa (Koawin est  ): 9.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.000569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.0435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9748 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289
      Log Koc:  2.461 

 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 = 1.687 (BCF = 48.64)
       log Kow used: 3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.446E+004  hours   (3103 days)
    Half-Life from Model Lake : 8.125E+005  hours   (3.385E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0573          7.42         1000       
   Water     11.8            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.375           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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