ChemSpider 2D Image | Diflubenzuron | C14H9ClF2N2O2

Diflubenzuron

  • Molecular FormulaC14H9ClF2N2O2
  • Average mass310.683 Da
  • Monoisotopic mass310.032074 Da
  • ChemSpider ID34065

More details:



Featured data source



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

35367-38-5 [RN]
Benzamide, N-[[(4-chlorophenyl)amino]carbonyl]-2,6-difluoro- [ACD/Index Name]
Diflubenzuron [BSI] [ISO] [Wiki]
Dimilin
N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide [ACD/IUPAC Name]
N-[(4-Chlorophényl)carbamoyl]-2,6-difluorobenzamide [French] [ACD/IUPAC Name]
N-[(4-Chlorphenyl)carbamoyl]-2,6-difluorbenzamid [German] [ACD/IUPAC Name]
(2,6-difluorophenyl)-N-{[(4-chlorophenyl)amino]carbonyl}carboxamide
[35367-38-5]
1-(4-Chlorophenyl)-3-(2,6-difluorobenzoyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45446_RIEDEL [DBID]
AI3-29054 [DBID]
BRN 2162461 [DBID]
C14427 [DBID]
Caswell No. 346A [DBID]
CBDivE_015152 [DBID]
DU 112307 [DBID]
ENT 29054 [DBID]
EPA Pesticide Chemical Code 108201 [DBID]
HSDB 6611 [DBID]
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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: 1.618
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.84
ACD/KOC (pH 5.5): 2940.51
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 354.33
ACD/KOC (pH 7.4): 2114.08
Polar Surface Area: 58 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 211.1±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) =  3.59
    Log Kow (Exper. database match) =  3.88
       Exper. Ref:  Sotomatsu,T et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    MP  (exp database):  239 deg C
    VP  (exp database):  9.00E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 1.18E-007 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):  5.164
       log Kow used: 3.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.08 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1808 mg/L
    Wat Sol (Exper. database match) =  0.08
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.60E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (exp database)
  Log Kaw used:  -6.726  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2028
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4921  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 10.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.00991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2438 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1059
      Log Koc:  3.025 

 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 = 2.288 (BCF = 193.9)
       log Kow used: 3.88 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.243E+005  hours   (9348 days)
    Half-Life from Model Lake : 2.448E+006  hours   (1.02E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0643          15.8         1000       
   Water     5.35            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  1.67            3.89e+004    0          
     Persistence Time: 5.82e+003 hr




                    

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