ChemSpider 2D Image | Ethidimuron | C7H12N4O3S2

Ethidimuron

  • Molecular FormulaC7H12N4O3S2
  • Average mass264.325 Da
  • Monoisotopic mass264.035095 Da
  • ChemSpider ID82706

More details:

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

1-[5-(Ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylharnstoff [German] [ACD/IUPAC Name]
1-[5-(Ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea [ACD/IUPAC Name]
1-[5-(Éthylsulfonyl)-1,3,4-thiadiazol-2-yl]-1,3-diméthylurée [French] [ACD/IUPAC Name]
1MC4836A60
250-010-6 [EINECS]
30043-49-3 [RN]
Ethidimuron [BSI] [ISO]
éthidimuron [French]
MFCD00078690
N-[5-(Ethylsulfonyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

551847 [DBID]
BRN 0551847 [DBID]
Caswell No. 902C [DBID]
EPA Pesticide Chemical Code 122501 [DBID]
MET 1486 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 60.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.43
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.43
Polar Surface Area: 129 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 184.1±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-009  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 2.1E-007 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):  1484
       log Kow used: -0.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3000 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  3000.00
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.3220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6234
 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):  2.8E-005 Pa (2.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  4.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2677 E-12 cm3/molecule-sec
      Half-Life =     1.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+012  hours   (4.921E+010 days)
    Half-Life from Model Lake : 1.288E+013  hours   (5.368E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.26e-008       25           1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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