ChemSpider 2D Image | forchlorfenuron | C12H10ClN3O

forchlorfenuron

  • Molecular FormulaC12H10ClN3O
  • Average mass247.680 Da
  • Monoisotopic mass247.051239 Da
  • ChemSpider ID84301

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

1-(2-Chlor-4-pyridinyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(2-Chloro-4-pyridinyl)-3-phenylurea [ACD/IUPAC Name]
1-(2-Chloro-4-pyridinyl)-3-phénylurée [French] [ACD/IUPAC Name]
1-(2-Chloropyridin-4-yl)-3-phenylurea [ACD/IUPAC Name]
1-(2-Chlorpyridin-4-yl)-3-phenylharnstoff
68157-60-8 [RN]
Acide N-(2-chloro-4-pyridinyl)-N'-phénylcarbamimidique [French] [ACD/IUPAC Name]
ccpu
CN 11-3183
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KT 30 [DBID]
C2791_SIGMA [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 308.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.3±23.7 °C
Index of Refraction: 1.705
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.46
ACD/KOC (pH 5.5): 996.46
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.45
ACD/KOC (pH 7.4): 996.30
Polar Surface Area: 54 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 175.0±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) =  2.42
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    MP  (exp database):  167 deg C
    VP  (exp database):  3.45E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 8.75E-009 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.08
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  39 mg/L (21 deg C)
        Exper. Ref:  TOMLIN,C (1994); pH 6.4

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.09 mg/L
    Wat Sol (Exper. database match) =  39.00
       Exper. Ref:  TOMLIN,C (1994); pH 6.4

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.88E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -9.929  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4207
   Biowin2 (Non-Linear Model)     :   0.0860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0137
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5296
 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):  1.17E-006 Pa (8.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  3.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3522 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2014
      Log Koc:  3.304 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  2.88E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.199E+008  hours   (1.333E+007 days)
    Half-Life from Model Lake :  3.49E+009  hours   (1.454E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.51e-005       5.31         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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