ChemSpider 2D Image | MFCD00018385 | C9H10Cl2N2O

MFCD00018385

  • Molecular FormulaC9H10Cl2N2O
  • Average mass233.094 Da
  • Monoisotopic mass232.017014 Da
  • ChemSpider ID480148

More details:






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

10290-38-7 [RN]
3-(3,5-Dichlorophenyl)-1,1-dimethylurea [ACD/IUPAC Name]
3-(3,5-Dichlorophényl)-1,1-diméthylurée [French] [ACD/IUPAC Name]
3-(3,5-Dichlorphenyl)-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
MFCD00018385
Urea, N'-(3,5-dichlorophenyl)-N,N-dimethyl- [ACD/Index Name]
[(3,5-dichlorophenyl)amino]-N,N-dimethylcarboxamide
1-(3,5-dichlorophenyl)-3,3-dimethylurea
AC1LB5Z5
AGN-PC-0JSRIJ
More...

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

AP-124/41816151 [DBID]
ZINC00396994 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 380.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.1±27.9 °C
Index of Refraction: 1.606
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.51
ACD/KOC (pH 5.5): 990.18
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.50
ACD/KOC (pH 7.4): 990.15
Polar Surface Area: 32 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 170.2±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) =  2.67
    Log Kow (Exper. database match) =  3.07
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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):  69.95
       log Kow used: 3.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.560E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (exp database)
  Log Kaw used:  -7.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2717
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0565
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4139
 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):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 10.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2248 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.2
      Log Koc:  2.125 

 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 = 1.664 (BCF = 46.12)
       log Kow used: 3.07 (expkow database)

 Volatilization from Water:
    Henry LC:  5.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+006  hours   (6.988E+004 days)
    Half-Life from Model Lake :  1.83E+007  hours   (7.623E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.00405         11.1         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.337           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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