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Search term: MF = 'C_{17}H_{19}ClN_{2}O_{3}'
ChemSpider 2D Image | MFCD00396769 | C17H19ClN2O3

MFCD00396769

  • Molecular FormulaC17H19ClN2O3
  • Average mass334.797 Da
  • Monoisotopic mass334.108429 Da
  • ChemSpider ID635573

More details:

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

1-(4-CHLORO-PHENYL)-3-(2-(3,4-DIMETHOXY-PHENYL)-ETHYL)-UREA
1-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[2-(3,4-diméthoxyphényl)éthyl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
MFCD00396769
Urea, N-(4-chlorophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(4-chlorophenyl)carboxamide
1-(4-Chloro-phenyl)-3-[2-(3,4-dimethoxy-phenyl)-ethyl]-urea
412965-35-6 [RN]
N-(4-chlorophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]urea

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

TimTec1_002179 [DBID]
ZINC00137503 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.9±28.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 91.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 240.85
    ACD/KOC (pH 5.5): 1763.82
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 240.84
    ACD/KOC (pH 7.4): 1763.79
    Polar Surface Area: 60 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 268.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  5.716
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52878 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 :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.096E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.7880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0616  (months      )
   Biowin4 (Primary Survey Model) :   3.2851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1331
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 14.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1941 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2663
      Log Koc:  3.425 

 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 = 2.119 (BCF = 131.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.71E+009  hours   (3.629E+008 days)
    Half-Life from Model Lake : 9.502E+010  hours   (3.959E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.41e-006       3.82         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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