ChemSpider 2D Image | MFCD00028595 | C9H9Cl3N2O

MFCD00028595

  • Molecular FormulaC9H9Cl3N2O
  • Average mass267.540 Da
  • Monoisotopic mass265.978058 Da
  • ChemSpider ID2305711

More details:

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

1,1-Dimethyl-3-(2,4,6-trichlorophenyl)urea [ACD/IUPAC Name]
1,1-Diméthyl-3-(2,4,6-trichlorophényl)urée [French] [ACD/IUPAC Name]
1,1-Dimethyl-3-(2,4,6-trichlorphenyl)harnstoff [German] [ACD/IUPAC Name]
60006-07-7 [RN]
MFCD00028595
Urea, N,N-dimethyl-N'-(2,4,6-trichlorophenyl)- [ACD/Index Name]
3,3-Dimethyl-1-(2,4,6-trichlorophenyl)urea
Urea, 1,1-dimethyl-3-(2,4,6-trichlorophenyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 398.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.5±27.9 °C
Index of Refraction: 1.615
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.72
ACD/KOC (pH 5.5): 1326.30
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.59
ACD/KOC (pH 7.4): 1325.27
Polar Surface Area: 32 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 182.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.82E-005 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):  27.73
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.782 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 :   3.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.631E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0729
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   2.9657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0480
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7207
 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):  0.00509 Pa (3.82E-005 mm Hg)
  Log Koa (Koawin est  ): 11.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000589 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2272 E-12 cm3/molecule-sec
      Half-Life =     3.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.9
      Log Koc:  2.352 

 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 = 1.854 (BCF = 71.48)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.424E+006  hours   (1.01E+005 days)
    Half-Life from Model Lake : 2.645E+007  hours   (1.102E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00198         79.5         1000       
   Water     9.6             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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