ChemSpider 2D Image | Iprodione metabolite | C10H7Cl2N3O3

Iprodione metabolite

  • Molecular FormulaC10H7Cl2N3O3
  • Average mass288.087 Da
  • Monoisotopic mass286.986450 Da
  • ChemSpider ID132006

More details:






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

1-Imidazolidinecarboxamide, 3-(3,5-dichlorophenyl)-2,4-dioxo- [ACD/Index Name]
3-(3,5-Dichlorophenyl)-2,4-dioxo-1-imidazolidinecarboxamide [ACD/IUPAC Name]
3-(3,5-Dichlorophényl)-2,4-dioxo-1-imidazolidinecarboxamide [French] [ACD/IUPAC Name]
3-(3,5-Dichlorphenyl)-2,4-dioxo-1-imidazolidincarboxamid [German] [ACD/IUPAC Name]
79076-80-5 [RN]
DESISOPROPYLIPRODIONE
Iprodione metabolite
1-IMIDAZOLIDINECARBOXAMIDE,3-(3,5-DICHLOROPHENYL)-2,4-DIOXO-
3-(3,5-dichlorophenyl)-2,4-diketo-imidazolidine-1-carboxamide
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carboxamide
More...

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

R8FX78VX7P [DBID]
UNII:R8FX78VX7P [DBID]
UNII-R8FX78VX7P [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 461.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.1±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 119.59
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 119.51
Polar Surface Area: 84 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 170.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-011  (Modified Grain method)
    Subcooled liquid VP: 8.19E-009 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):  791.7
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2456
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1493  (months      )
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3748
 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):  1.09E-006 Pa (8.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  6.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9825 E-12 cm3/molecule-sec
      Half-Life =     1.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.99
      Log Koc:  1.531 

 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 = 0.436 (BCF = 2.727)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.681E+010  hours   (1.534E+009 days)
    Half-Life from Model Lake : 4.015E+011  hours   (1.673E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.97e-005       25.7         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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