ChemSpider 2D Image | 1-(2-Chlorophenyl)-3-[2-(1-piperidinyl)ethyl]urea | C14H20ClN3O

1-(2-Chlorophenyl)-3-[2-(1-piperidinyl)ethyl]urea

  • Molecular FormulaC14H20ClN3O
  • Average mass281.781 Da
  • Monoisotopic mass281.129486 Da
  • ChemSpider ID4969454

More details:

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

1-(2-Chlorophenyl)-3-[2-(1-piperidinyl)ethyl]urea [ACD/IUPAC Name]
1-(2-Chlorophényl)-3-[2-(1-pipéridinyl)éthyl]urée [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-3-[2-(1-piperidinyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2-chlorophenyl)-N'-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
1-(2-chlorophenyl)-3-(2-piperidin-1-ylethyl)urea
1-(2-Chloro-phenyl)-3-(2-piperidin-1-yl-ethyl)-urea
1-(2-chlorophenyl)-3-(2-piperidinoethyl)urea
1-(2-chlorophenyl)-3-[2-(piperidin-1-yl)ethyl]urea
3-(2-CHLOROPHENYL)-1-[2-(PIPERIDIN-1-YL)ETHYL]UREA
MFCD06084108
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 396.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.6±27.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.42
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 5.52
    ACD/KOC (pH 7.4): 52.15
    Polar Surface Area: 44 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 233.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  54.86
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  680.15 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 :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.826E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2257
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1151  (months      )
   Biowin4 (Primary Survey Model) :   2.9878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0255
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5709
 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):  0.000443 Pa (3.32E-006 mm Hg)
  Log Koa (Koawin est  ): 13.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00678 
       Octanol/air (Koa) model:  20.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4563 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2228
      Log Koc:  3.348 

 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 = 1.514 (BCF = 32.64)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+009  hours   (1.845E+008 days)
    Half-Life from Model Lake :  4.83E+010  hours   (2.012E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.52e-006       2.13         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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