ChemSpider 2D Image | hexaflumuron | C16H8Cl2F6N2O3

hexaflumuron

  • Molecular FormulaC16H8Cl2F6N2O3
  • Average mass461.143 Da
  • Monoisotopic mass459.981628 Da
  • ChemSpider ID82839

More details:



Featured data source



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

1-(3,5-Dichloor-4-(1,1,2,2-tetrafluorethoxy)fenyl)-3-(2,6-difluorbenzoyl)ureum [Dutch]
1-(3,5-Dichlor-4-(1,1,2,2-tetrafluorethoxy)phenyl)-3-(2,6-difluorbenzoyl)harnstoff [German]
1-(3,5-Dichlor-4-(1,1,2,2-tetrafluorethoxy)phenyl)-3-(2,6-difluorbenzoyl)urinstof [Danish]
1-(3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)uree [French]
1-(3,5-Dicloro-4-(1,1,2,2-tetrafluoroetossi)fenil)-3-(2,6-difluorobenzoil)urea [Italian]
1-(3,5-Dicloro-4-(1,1,2,2-tetrafluoroetoxi)fenil)-3-(2,6-difluorobenzoil)urea [Spanish]
1-(3,5-Dicloro-4-(1,1,2,2-tetrafluoroetoxi)fenil)-3-(2,6-difluorobenzoil)ureia [Portuguese]
4GW50R449T
8168725
86479-06-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37902_RIEDEL [DBID]
AI3-29832 [DBID]
DE 473 [DBID]
DOWCO 473 [DBID]
EPA PEsticide Chemical Code 118202 [DBID]
HSDB 7049 [DBID]
NAF-46 [DBID]
OMS 3031 [DBID]
XRD 473 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 5000 mg kg-1, SKN-RAT LD50 > 5000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Do not allow to enter drains or water courses. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An <element>N</element>-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replac ed by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. ChEBI CHEBI:39383
      An N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replac; ed by a 3,5-dichl oro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39383

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9033.80
ACD/KOC (pH 5.5): 23594.87
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7265.82
ACD/KOC (pH 7.4): 18977.18
Polar Surface Area: 67 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 285.8±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) =  5.64
    Log Kow (Exper. database match) =  5.68
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-011  (Modified Grain method)
    MP  (exp database):  203.5 deg C
    VP  (exp database):  4.43E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.58E-005 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):  0.01786
       log Kow used: 5.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.027 mg/L (18 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005806 mg/L
    Wat Sol (Exper. database match) =  0.03
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.9eE-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (exp database)
  Log Kaw used:  2.607  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7677
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 3.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  2.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  2.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0492 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.644E+004
      Log Koc:  4.216 

 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 = 3.674 (BCF = 4716)
       log Kow used: 5.68 (expkow database)

 Volatilization from Water:
    Henry LC:  9.9 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.191  hours
    Half-Life from Model Lake :        204  hours   (8.499 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.99  percent
    Total to Air:               42.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.587           12.2         1000       
   Water     4.74            4.32e+003    1000       
   Soil      3.76            8.64e+003    1000       
   Sediment  90.9            3.89e+004    0          
     Persistence Time: 2.06e+003 hr




                    

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