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Search term: MF = 'C_{19}H_{22}Cl_{2}N_{4}O'
ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-[2-methyl-4-(4-methyl-1-piperazinyl)phenyl]urea | C19H22Cl2N4O

1-(3,4-Dichlorophenyl)-3-[2-methyl-4-(4-methyl-1-piperazinyl)phenyl]urea

  • Molecular FormulaC19H22Cl2N4O
  • Average mass393.310 Da
  • Monoisotopic mass392.117065 Da
  • ChemSpider ID11083402

More details:

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

1-(3,4-Dichlorophenyl)-3-[2-methyl-4-(4-methyl-1-piperazinyl)phenyl]urea [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-3-[2-méthyl-4-(4-méthyl-1-pipérazinyl)phényl]urée [French] [ACD/IUPAC Name]
1-(3,4-Dichlorphenyl)-3-[2-methyl-4-(4-methyl-1-piperazinyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-dichlorophenyl)-N'-[2-methyl-4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.659
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 7.09
ACD/KOC (pH 5.5): 31.98
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 286.25
ACD/KOC (pH 7.4): 1290.83
Polar Surface Area: 48 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 293.4±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.4238
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05804 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -13.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1604
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3051  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4452
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6221
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 18.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  7.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.1369 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.831 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.062E+004
      Log Koc:  4.906 

 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 = 2.817 (BCF = 655.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+012  hours   (1.556E+011 days)
    Half-Life from Model Lake : 4.073E+013  hours   (1.697E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       8.03e-008       0.828        1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

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