ChemSpider 2D Image | DIMEFURON | C15H19ClN4O3

DIMEFURON

  • Molecular FormulaC15H19ClN4O3
  • Average mass338.789 Da
  • Monoisotopic mass338.114563 Da
  • ChemSpider ID82721

More details:

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

251-879-4 [EINECS]
3-[4-(5-tert-Butyl-2,3-dihydro-2-oxo-1,3,4-oxadiazol-3-yl)-3-chlorophenyl]-1,1-dimethylurea
3-[4-(5-tert-Butyl-2-oxo-1,3,4-oxadiazol-3(2H)-yl)-3-chlorophenyl]-1,1-dimethylurea
3-[4-(5-tert-Butyl-2-oxo-1,3,4-oxadiazol-3(2H)-yl)-3-chlorphenyl]-1,1-dimethylharnstoff
3-{3-Chlor-4-[5-(2-methyl-2-propanyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl]phenyl}-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
3-{3-Chloro-4-[5-(2-methyl-2-propanyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl]phenyl}-1,1-dimethylurea [ACD/IUPAC Name]
3-{3-Chloro-4-[5-(2-méthyl-2-propanyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl]phényl}-1,1-diméthylurée [French] [ACD/IUPAC Name]
34205-21-5 [RN]
DIMEFURON
MFCD00144130
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39TXE38663 [DBID]
628305 [DBID]
36788_RIEDEL [DBID]
BRN 0628305 [DBID]
RP 23465 [DBID]
UNII:39TXE38663 [DBID]
UNII-39TXE38663 [DBID]
Vt 2809 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.73
ACD/KOC (pH 5.5): 792.26
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.73
ACD/KOC (pH 7.4): 792.25
Polar Surface Area: 74 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 259.5±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) =  2.57
    Log Kow (Exper. database match) =  2.51
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-010  (Modified Grain method)
    MP  (exp database):  193 deg C
    Subcooled liquid VP: 2.35E-008 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):  51.99
       log Kow used: 2.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  16 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29096 mg/L
    Wat Sol (Exper. database match) =  16.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (exp database)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2199
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0318  (months      )
   Biowin4 (Primary Survey Model) :   3.0402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1953
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5846
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3149 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1916
      Log Koc:  3.282 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (expkow database)

 Volatilization from Water:
    Henry LC:  7.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+010  hours   (5.979E+008 days)
    Half-Life from Model Lake : 1.565E+011  hours   (6.523E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       1.35e-005       14           1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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