ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-{[1-(2,5-dimethoxybenzyl)-4-piperidinyl]methyl}urea | C22H28ClN3O3

1-(3-Chlorophenyl)-3-{[1-(2,5-dimethoxybenzyl)-4-piperidinyl]methyl}urea

  • Molecular FormulaC22H28ClN3O3
  • Average mass417.929 Da
  • Monoisotopic mass417.181915 Da
  • ChemSpider ID2256172

More details:

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

1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]-4-piperidinyl]methyl]urea
1-(3-Chlorophenyl)-3-{[1-(2,5-dimethoxybenzyl)-4-piperidinyl]methyl}urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-{[1-(2,5-diméthoxybenzyl)-4-pipéridinyl]méthyl}urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-{[1-(2,5-dimethoxybenzyl)-4-piperidinyl]methyl}harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-[[1-[(2,5-dimethoxyphenyl)methyl]-4-piperidinyl]methyl]- [ACD/Index Name]
N-(3-chlorophenyl)-N'-{[1-(2,5-dimethoxybenzyl)-4-piperidinyl]methyl}urea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 15.88
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 174.25
ACD/KOC (pH 7.4): 708.67
Polar Surface Area: 63 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 343.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.2429
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85517 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 :   6.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.604E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4247
   Biowin2 (Non-Linear Model)     :   0.0649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0760
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5341
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 19.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  4.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0891 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.178E+004
      Log Koc:  4.621 

 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 = 2.897 (BCF = 788.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+013  hours   (7.941E+011 days)
    Half-Life from Model Lake : 2.079E+014  hours   (8.663E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       6.63e-008       1.38         1000       
   Water     3.38            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  7.73            3.89e+004    0          
     Persistence Time: 8.81e+003 hr

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