ChemSpider 2D Image | 1-(5-Chloro-2,4-Dimethoxyphenyl)-3-Pyrazin-2-Ylurea | C13H13ClN4O3

1-(5-Chloro-2,4-Dimethoxyphenyl)-3-Pyrazin-2-Ylurea

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID19915104

More details:






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

1-(5-Chlor-2,4-dimethoxyphenyl)-3-(2-pyrazinyl)harnstoff [German] [ACD/IUPAC Name]
1-(5-Chloro-2,4-dimethoxyphenyl)-3-(2-pyrazinyl)urea [ACD/IUPAC Name]
1-(5-Chloro-2,4-diméthoxyphényl)-3-(2-pyrazinyl)urée [French] [ACD/IUPAC Name]
1-(5-Chloro-2,4-Dimethoxyphenyl)-3-Pyrazin-2-Ylurea
Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N'-2-pyrazinyl- [ACD/Index Name]
196700-52-4 [RN]
Chk1_1
H1K
N-(5-Chloro-2,4-dimethoxyphenyl)-N'-pyrazin-2-ylurea
UREA, N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-N'-PYRAZINYL-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 387.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.9±27.9 °C
Index of Refraction: 1.657
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.68
ACD/KOC (pH 5.5): 740.78
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.63
ACD/KOC (pH 7.4): 740.29
Polar Surface Area: 85 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 216.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  68.56
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.816E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6820
   Biowin2 (Non-Linear Model)     :   0.7514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1941  (months      )
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2322
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1535
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 16.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  1.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1347 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.3
      Log Koc:  2.062 

 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 = 1.285 (BCF = 19.29)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.594E+012  hours   (2.748E+011 days)
    Half-Life from Model Lake : 7.194E+013  hours   (2.997E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.62e-009       2.14         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr




                    

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