ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-[2-(4-pyridinyl)ethyl]urea | C14H14ClN3O

1-(4-Chlorophenyl)-3-[2-(4-pyridinyl)ethyl]urea

  • Molecular FormulaC14H14ClN3O
  • Average mass275.733 Da
  • Monoisotopic mass275.082550 Da
  • ChemSpider ID621871

More details:

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

1-(4-Chlorophenyl)-3-[2-(4-pyridinyl)ethyl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[2-(4-pyridinyl)éthyl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[2-(4-pyridinyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[2-(4-pyridinyl)ethyl]- [ACD/Index Name]
1-(4-chlorophenyl)-3-(2-pyridin-4-ylethyl)urea
1-(4-Chloro-phenyl)-3-(2-pyridin-4-yl-ethyl)-urea
1-(4-chlorophenyl)-3-[2-(pyridin-4-yl)ethyl]urea
3-(4-CHLOROPHENYL)-1-[2-(PYRIDIN-4-YL)ETHYL]UREA
353259-79-7 [RN]
AC1LEIVG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3106/0131557 [DBID]
BAS 07338642 [DBID]
MLS000064191 [DBID]
SMR000076156 [DBID]
TimTec1_006042 [DBID]
ZINC00106291 [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: 433.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 22.48
ACD/KOC (pH 5.5): 238.61
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.71
ACD/KOC (pH 7.4): 676.29
Polar Surface Area: 54 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 213.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.94E-006 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):  1302
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.05 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 :   4.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3340
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0942  (months      )
   Biowin4 (Primary Survey Model) :   3.1973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0760
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2156
 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):  0.000259 Pa (1.94E-006 mm Hg)
  Log Koa (Koawin est  ): 14.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  88.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.295 
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2333 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5148
      Log Koc:  3.712 

 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 = 1.477 (BCF = 29.99)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+010  hours   (8.826E+008 days)
    Half-Life from Model Lake : 2.311E+011  hours   (9.628E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.74e-007       12.7         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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