ChemSpider 2D Image | clociguanil | C12H15Cl2N5O

clociguanil

  • Molecular FormulaC12H15Cl2N5O
  • Average mass316.186 Da
  • Monoisotopic mass315.065369 Da
  • ChemSpider ID64840

More details:

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

1,3,5-Triazine-2,4-diamine, 1-[(3,4-dichlorophenyl)methoxy]-1,6-dihydro-6,6-dimethyl- [ACD/Index Name]
1-[(3,4-Dichlorbenzyl)oxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
1-[(3,4-Dichlorobenzyl)oxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
1-[(3,4-Dichlorobenzyl)oxy]-6,6-diméthyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
3378-93-6 [RN]
4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(3,4-dichlorobenzyloxy)-1,3,5-triazine
clociguanil [INN]
clociguanil [French] [INN]
clociguanilum [Latin] [INN]
клоцигуанил [Russian] [INN]
More...

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

3156 [DBID]
32W4ZSE0X7 [DBID]
BRL-50216 [DBID]
BRN 0623134 [DBID]
UNII:32W4ZSE0X7 [DBID]
UNII-32W4ZSE0X7 [DBID]
WR-38839 [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: 437.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.6±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 23.78
Polar Surface Area: 89 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 211.3±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.89E-006 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):  608.9
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3835.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.534E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -12.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0482
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8751  (months      )
   Biowin4 (Primary Survey Model) :   2.9074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1788
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7555
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 14.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  39.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4978 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.169E+005
      Log Koc:  5.068 

 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 = 0.391 (BCF = 2.458)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+011  hours   (1.079E+010 days)
    Half-Life from Model Lake : 2.825E+012  hours   (1.177E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.18e-008       2.34         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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