ChemSpider 2D Image | Triflumuron | C15H10ClF3N2O3

Triflumuron

  • Molecular FormulaC15H10ClF3N2O3
  • Average mass358.700 Da
  • Monoisotopic mass358.033203 Da
  • ChemSpider ID43172

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

264-980-3 [EINECS]
2-Chlor-N-{[4-(trifluormethoxy)phenyl]carbamoyl}benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide [ACD/IUPAC Name]
2-Chloro-N-{[4-(trifluorométhoxy)phényl]carbamoyl}benzamide [French] [ACD/IUPAC Name]
64628-44-0 [RN]
Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]- [ACD/Index Name]
Triflumuron
[(2-chlorophenyl)carbonylamino]-N-[4-(trifluoromethoxy)phenyl]carboxamide
[64628-44-0]
1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3FT64DYG8K [DBID]
35029_RIEDEL [DBID]
AI3-29368 [DBID]
BRN 2776684 [DBID]
Caswell No. 217C [DBID]
EPA Pesticide Chemical Code 118201 [DBID]
OMS 2015 [DBID]
SIR 8514 [DBID]
UNII:3FT64DYG8K [DBID]
UNII-3FT64DYG8K [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1609.35
ACD/KOC (pH 5.5): 6868.57
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1558.70
ACD/KOC (pH 7.4): 6652.41
Polar Surface Area: 67 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 243.1±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) =  4.24
    Log Kow (Exper. database match) =  4.91
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    MP  (exp database):  195 deg C
    VP  (exp database):  3.00E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 1.44E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3517
       log Kow used: 4.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.025 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1431 mg/L
    Wat Sol (Exper. database match) =  0.03
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.66E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (exp database)
  Log Kaw used:  -6.636  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0058
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6288  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1516
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1498 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1146
      Log Koc:  3.059 

 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 = 3.081 (BCF = 1204)
       log Kow used: 4.91 (expkow database)

 Volatilization from Water:
    Henry LC:  5.66E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.959E+005  hours   (8163 days)
    Half-Life from Model Lake : 2.137E+006  hours   (8.906E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0355          6.73         1000       
   Water     4.14            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  16.4            3.89e+004    0          
     Persistence Time: 6.33e+003 hr




                    

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