ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea | C20H20ClN3O

1-(3-Chlorophenyl)-3-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea

  • Molecular FormulaC20H20ClN3O
  • Average mass353.845 Da
  • Monoisotopic mass353.129486 Da
  • ChemSpider ID1064042

More details:

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

1-(3-Chlorophenyl)-3-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(2,3,4,9-tétrahydro-1H-carbazol-6-ylméthyl)urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]- [ACD/Index Name]
1-(3-chlorophenyl)-3-((2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl)urea
1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
1-(3-chlorophenyl)-3-[(2,3,4,9-tetrahydro-1H-carbazol-6-yl)methyl]urea
633287-47-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03821472
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3287/0139901 [DBID]
ZINC01080140 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 551.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.5±30.1 °C
    Index of Refraction: 1.707
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4107.55
    ACD/KOC (pH 5.5): 13433.72
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4107.47
    ACD/KOC (pH 7.4): 13433.45
    Polar Surface Area: 57 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 263.3±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.1067
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0451 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 :   4.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -12.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5060
   Biowin2 (Non-Linear Model)     :   0.0533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0609  (months      )
   Biowin4 (Primary Survey Model) :   3.0348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4045
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7251
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  5.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.9613 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.905E+005
      Log Koc:  5.280 

 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 = 3.574 (BCF = 3751)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.68E+011  hours   (1.117E+010 days)
    Half-Life from Model Lake : 2.923E+012  hours   (1.218E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       8.63e-006       1.07         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

    Click to predict properties on the Chemicalize site


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