ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-{2-[4-(dimethylamino)phenyl]ethyl}urea | C17H19Cl2N3O

1-(3,4-Dichlorophenyl)-3-{2-[4-(dimethylamino)phenyl]ethyl}urea

  • Molecular FormulaC17H19Cl2N3O
  • Average mass352.258 Da
  • Monoisotopic mass351.090515 Da
  • ChemSpider ID4465478

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

1-(3,4-Dichlorophenyl)-3-{2-[4-(dimethylamino)phenyl]ethyl}urea [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-3-{2-[4-(diméthylamino)phényl]éthyl}urée [French] [ACD/IUPAC Name]
1-(3,4-Dichlorphenyl)-3-{2-[4-(dimethylamino)phenyl]ethyl}harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-dichlorophenyl)-N'-[2-[4-(dimethylamino)phenyl]ethyl]- [ACD/Index Name]
1-(3,4-dichlorophenyl)-3-(4-(dimethylamino)phenethyl)urea
1-(3,4-dichlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
3-(3,4-dichlorophenyl)-1-{2-[4-(dimethylamino)phenyl]ethyl}urea
893766-42-2 [RN]
MFCD07658222
N-(3,4-dichlorophenyl)({2-[4-(dimethylamino)phenyl]ethyl}amino)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4075/0173646 [DBID]
ZINC04710094 [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: 484.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.8±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1703.09
    ACD/KOC (pH 5.5): 6275.25
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2680.26
    ACD/KOC (pH 7.4): 9875.78
    Polar Surface Area: 44 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 270.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  0.4434
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21909 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 :   4.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0644
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6523  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3563
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9663
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 15.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3886 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.372E+004
      Log Koc:  4.375 

 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 = 3.025 (BCF = 1060)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+009  hours   (1.106E+008 days)
    Half-Life from Model Lake : 2.896E+010  hours   (1.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       6.35e-006       1.23         1000       
   Water     3.16            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

    Click to predict properties on the Chemicalize site


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