ChemSpider 2D Image | chlorproguanil | C11H15Cl2N5

chlorproguanil

  • Molecular FormulaC11H15Cl2N5
  • Average mass288.176 Da
  • Monoisotopic mass287.070465 Da
  • ChemSpider ID20950

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1-[Amino-(3,4-dichloroanilino)methylidene]-2-propan-2-ylguanidine
1-{Amino[(3,4-dichlorophenyl)amino]methylene}-2-isopropylguanidine [ACD/IUPAC Name]
1-{Amino[(3,4-dichlorophényl)amino]méthylène}-2-isopropylguanidine [French] [ACD/IUPAC Name]
1-{Amino[(3,4-dichlorphenyl)amino]methylen}-2-isopropylguanidin [German] [ACD/IUPAC Name]
chlorproguanil [Wiki]
Chlorproguanilum [Latin]
Clorproguanil [Spanish] [INN]
Guanidine, N-[amino[(3,4-dichlorophenyl)amino]methylene]-N''-(1-methylethyl)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-N'-(1-methylethyl)imidodicarbonimidic Diamide
N-(3,4-dichlorophenyl)-N'-propan-2-ylimidodicarbonimidic diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M 5943 [DBID]
AIDS166861 [DBID]
AIDS-166861 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2000 (estimated with error: 89) NIST Spectra mainlib_120568
    • Retention Index (Normal Alkane):

      1621 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 537213; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.0±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.66
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 20.88
Polar Surface Area: 89 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 205.8±7.0 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-006  (Modified Grain method)
    Subcooled liquid VP: 1.88E-005 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):  44.88
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0118
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   2.9929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3157
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8576
 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):  0.00251 Pa (1.88E-005 mm Hg)
  Log Koa (Koawin est  ): 17.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  2.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0414 
       Mackay model           :  0.0874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0361 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8504
      Log Koc:  3.930 

 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 = 1.559 (BCF = 36.24)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.344E+012  hours   (2.226E+011 days)
    Half-Life from Model Lake : 5.829E+013  hours   (2.429E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.01e-009       4.84         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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