ChemSpider 2D Image | 1-(3-Chloro-4-methylphenyl)-3-(1-methyl-4-piperidinyl)urea | C14H20ClN3O

1-(3-Chloro-4-methylphenyl)-3-(1-methyl-4-piperidinyl)urea

  • Molecular FormulaC14H20ClN3O
  • Average mass281.781 Da
  • Monoisotopic mass281.129486 Da
  • ChemSpider ID2229865

More details:

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

1-(3-Chlor-4-methylphenyl)-3-(1-methyl-4-piperidinyl)harnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)-3-(1-methyl-4-piperidinyl)urea [ACD/IUPAC Name]
1-(3-Chloro-4-méthylphényl)-3-(1-méthyl-4-pipéridinyl)urée [French] [ACD/IUPAC Name]
Urea, N-(3-chloro-4-methylphenyl)-N'-(1-methyl-4-piperidinyl)- [ACD/Index Name]
1-(3-chloro-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
1-(3-Chloro-4-methyl-phenyl)-3-(1-methyl-piperidin-4-yl)-urea
3-(3-CHLORO-4-METHYLPHENYL)-1-(1-METHYLPIPERIDIN-4-YL)UREA
MFCD06082648
N-(3-chloro-4-methylphenyl)[(1-methyl(4-piperidyl))amino]carboxamide
N-(3-chloro-4-methylphenyl)-N'-(1-methyl-4-piperidinyl)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: 381.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±27.9 °C
Index of Refraction: 1.584
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.69
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 14.35
ACD/KOC (pH 7.4): 130.61
Polar Surface Area: 44 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 232.8±5.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  56.76
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.32 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 :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.969E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2804
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0402  (months      )
   Biowin4 (Primary Survey Model) :   2.9193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0470
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8193
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  23.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4143 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1718
      Log Koc:  3.235 

 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 = 1.500 (BCF = 31.65)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+009  hours   (2.214E+008 days)
    Half-Life from Model Lake : 5.796E+010  hours   (2.415E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.22e-006       1.82         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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