ChemSpider 2D Image | MFCD00026362 | C13H19ClN2O

MFCD00026362

  • Molecular FormulaC13H19ClN2O
  • Average mass254.756 Da
  • Monoisotopic mass254.118591 Da
  • ChemSpider ID668651

More details:

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

3-(3-Chlorophenyl)-1,1-diisopropylurea [ACD/IUPAC Name]
3-(3-Chlorophényl)-1,1-diisopropylurée [French] [ACD/IUPAC Name]
3-(3-Chlorphenyl)-1,1-diisopropylharnstoff [German] [ACD/IUPAC Name]
82744-86-3 [RN]
MFCD00026362
Urea, N'-(3-chlorophenyl)-N,N-bis(1-methylethyl)- [ACD/Index Name]
[(3-chlorophenyl)amino]-N,N-bis(methylethyl)carboxamide
1-(3-chlorophenyl)-3,3-bis(propan-2-yl)urea
3-(3-chlorophenyl)-1,1-di(propan-2-yl)urea
3-(3-Chloro-phenyl)-1,1-diisopropyl-urea
More...

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

CBDivE_013423 [DBID]
ZINC00239609 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 391.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.4±25.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 368.65
    ACD/KOC (pH 5.5): 2392.15
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 368.65
    ACD/KOC (pH 7.4): 2392.15
    Polar Surface Area: 32 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 225.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  11.57
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.945 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 :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4438
   Biowin2 (Non-Linear Model)     :   0.0676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1064
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5979
 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):  0.00671 Pa (5.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000447 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5853 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  765
      Log Koc:  2.884 

 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 = 2.261 (BCF = 182.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.191E+005  hours   (1.746E+004 days)
    Half-Life from Model Lake : 4.572E+006  hours   (1.905E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0153          5.4          1000       
   Water     11.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.92            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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