ChemSpider 2D Image | 1-[3-(4-Benzyl-1-piperidinyl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea | C29H34ClN3O

1-[3-(4-Benzyl-1-piperidinyl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea

  • Molecular FormulaC29H34ClN3O
  • Average mass476.053 Da
  • Monoisotopic mass475.239044 Da
  • ChemSpider ID2277842

More details:

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

1-[3-(4-Benzyl-1-piperidinyl)propyl]-3-(4-chlorophenyl)-1-(4-methylphenyl)urea [ACD/IUPAC Name]
1-[3-(4-Benzyl-1-pipéridinyl)propyl]-3-(4-chlorophényl)-1-(4-méthylphényl)urée [French] [ACD/IUPAC Name]
1-[3-(4-Benzyl-1-piperidinyl)propyl]-3-(4-chlorphenyl)-1-(4-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N'-(4-chlorophenyl)-N-(4-methylphenyl)-N-[3-[4-(phenylmethyl)-1-piperidinyl]propyl]- [ACD/Index Name]
333795-25-8 [RN]
Urea, N'-(4-chlorophenyl)-N-(4-methylphenyl)-N-(3-(4-(phenylmethyl)-1-piperidinyl)propyl)-

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

AIDS209058 [DBID]
AIDS-209058 [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: 654.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 100.75
ACD/KOC (pH 5.5): 132.69
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 1697.01
ACD/KOC (pH 7.4): 2235.02
Polar Surface Area: 36 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 401.5±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-014  (Modified Grain method)
    Subcooled liquid VP: 2.98E-011 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):  0.0002916
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1693e-005 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 :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3707
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5754  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4506
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5196
 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):  3.97E-009 Pa (2.98E-011 mm Hg)
  Log Koa (Koawin est  ): 18.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  755 
       Octanol/air (Koa) model:  1.52E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4171 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+007
      Log Koc:  7.235 

 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 = 3.903 (BCF = 8007)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.097E+009  hours   (2.957E+008 days)
    Half-Life from Model Lake : 7.742E+010  hours   (3.226E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00399         1.78         1000       
   Water     0.689           4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  53.3            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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