ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-4-phenyl-1-piperazinecarboxamide | C18H20ClN3O

N-(3-Chloro-4-methylphenyl)-4-phenyl-1-piperazinecarboxamide

  • Molecular FormulaC18H20ClN3O
  • Average mass329.824 Da
  • Monoisotopic mass329.129486 Da
  • ChemSpider ID3410525

More details:

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

1-Piperazinecarboxamide, N-(3-chloro-4-methylphenyl)-4-phenyl- [ACD/Index Name]
853319-20-7 [RN]
MFCD03410372 [MDL number]
N-(3-Chlor-4-methylphenyl)-4-phenyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-4-phenyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-4-phényl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-4-phenylpiperazine-1-carboxamide
MS-8471
N-(3-chloro-4-methylphenyl)(4-phenylpiperazinyl)carboxamide
N-(3-CHLORO-4-METHYLPHENYL)(4-PHENYLPIPERAZINYL)FORMAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.3±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.41
ACD/KOC (pH 5.5): 2146.88
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.10
ACD/KOC (pH 7.4): 2171.72
Polar Surface Area: 36 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 259.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-007 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):  1.768
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80265 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 :   5.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.952E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9560  (months      )
   Biowin4 (Primary Survey Model) :   2.8549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1617
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0381
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2649 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.218E+004
      Log Koc:  4.346 

 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 = 2.605 (BCF = 402.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+009  hours   (8.205E+007 days)
    Half-Life from Model Lake : 2.148E+010  hours   (8.95E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       2.73e-005       1.19         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3e+003 hr

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