ChemSpider 2D Image | 2,4-Dichloro-5-(1-chlorovinyl)pyrimidine | C6H3Cl3N2

2,4-Dichloro-5-(1-chlorovinyl)pyrimidine

  • Molecular FormulaC6H3Cl3N2
  • Average mass209.460 Da
  • Monoisotopic mass207.936188 Da
  • ChemSpider ID152499

More details:

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

2,4-Dichlor-5-(1-chlorvinyl)pyrimidin [German] [ACD/IUPAC Name]
2,4-Dichloro-5-(1-chloroethenyl)pyrimidine
2,4-Dichloro-5-(1-chlorovinyl)pyrimidine [ACD/IUPAC Name]
2,4-Dichloro-5-(1-chlorovinyl)pyrimidine [French] [ACD/IUPAC Name]
61751-45-9 [RN]
Pyrimidine, 2,4-dichloro-5-(1-chloroethenyl)- [ACD/Index Name]
5-(1-chlorovinyl)-2,4-dichloropyrimidine
5-Cvdp
MFCD18975733

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

Density: 1.5±0.1 g/cm3
Boiling Point: 317.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 174.9±9.3 °C
Index of Refraction: 1.578
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.58
ACD/KOC (pH 5.5): 421.31
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.58
ACD/KOC (pH 7.4): 421.31
Polar Surface Area: 26 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 140.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00983  (Modified Grain method)
    Subcooled liquid VP: 0.0227 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):  224.8
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1716
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1499  (months      )
   Biowin4 (Primary Survey Model) :   3.1142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1230
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2256
 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):  3.03 Pa (0.0227 mm Hg)
  Log Koa (Koawin est  ): 5.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-007 
       Octanol/air (Koa) model:  6.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-005 
       Mackay model           :  7.93E-005 
       Octanol/air (Koa) model:  5.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8124 E-12 cm3/molecule-sec
      Half-Life =     0.989 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 5.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.2
      Log Koc:  2.375 

 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 = 1.320 (BCF = 20.9)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.19  hours   (1.008 days)
    Half-Life from Model Lake :      385.3  hours   (16.05 days)

 Removal In Wastewater Treatment:
    Total removal:               5.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                1.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           18.9         1000       
   Water     18              1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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