ChemSpider 2D Image | 1-(3-benzyloxypyridin-2-yl)-3-(3-chlorophenyl)urea | C19H16ClN3O2

1-(3-benzyloxypyridin-2-yl)-3-(3-chlorophenyl)urea

  • Molecular FormulaC19H16ClN3O2
  • Average mass353.802 Da
  • Monoisotopic mass353.093109 Da
  • ChemSpider ID3341803

More details:






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

1-(3-benzyloxypyridin-2-yl)-3-(3-chlorophenyl)urea
1-[3-(Benzyloxy)-2-pyridinyl]-3-(3-chlorophenyl)urea [ACD/IUPAC Name]
1-[3-(Benzyloxy)-2-pyridinyl]-3-(3-chlorophényl)urée [French] [ACD/IUPAC Name]
1-[3-(Benzyloxy)-2-pyridinyl]-3-(3-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[3-(benzyloxy)pyridin-2-yl]-3-(3-chlorophenyl)urea
Urea, N-(3-chlorophenyl)-N'-[3-(phenylmethoxy)-2-pyridinyl]- [ACD/Index Name]
[(3-chlorophenyl)amino]-N-[3-(phenylmethoxy)(2-pyridyl)]carboxamide
1-(3-benzyloxypyridin-2-yl)-3-(3-chlorophenyl)-urea
1-(3-CHLOROPHENYL)-3-(3-(PHENYLMETHOXY)(2-PYRIDYL))UREA
3-[3-(benzyloxy)pyridin-2-yl]-1-(3-chlorophenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS349466 [DBID]
AIDS-349466 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 448.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.9±28.7 °C
Index of Refraction: 1.690
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3617.79
ACD/KOC (pH 5.5): 12163.00
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3722.26
ACD/KOC (pH 7.4): 12514.20
Polar Surface Area: 63 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 259.7±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  0.4195
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20815 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 :   5.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -13.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5021
   Biowin2 (Non-Linear Model)     :   0.1650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9604  (months      )
   Biowin4 (Primary Survey Model) :   3.2352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3186
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 18.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  8.45E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5526 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.887E+004
      Log Koc:  4.770 

 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 = 3.038 (BCF = 1093)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.143E+012  hours   (8.927E+010 days)
    Half-Life from Model Lake : 2.337E+013  hours   (9.739E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       1.8e-007        5.4          1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr




                    

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