ChemSpider 2D Image | N-[2-(3-Isopropenylphenyl)-2-propanyl]-4-phenyl-1-piperazinecarboxamide | C23H29N3O

N-[2-(3-Isopropenylphenyl)-2-propanyl]-4-phenyl-1-piperazinecarboxamide

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID1445162

More details:

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

1-Piperazinecarboxamide, N-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]-4-phenyl- [ACD/Index Name]
N-[2-(3-Isopropenylphenyl)-2-propanyl]-4-phenyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3-Isopropenylphenyl)-2-propanyl]-4-phenyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N-[2-(3-Isopropénylphényl)-2-propanyl]-4-phényl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
425685-72-9 [RN]
4-phenyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
4-Phenyl-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}piperazine-1-carboxamide
N-[1-(3-isopropenylphenyl)-1-methylethyl]-4-phenyl-1-piperazinecarboxamide

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

ZINC02234699 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 577.6±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.1±29.8 °C
    Index of Refraction: 1.577
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1185.10
    ACD/KOC (pH 5.5): 5488.44
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1207.52
    ACD/KOC (pH 7.4): 5592.28
    Polar Surface Area: 36 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 333.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-008 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):  0.1432
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7059 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 :   3.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -10.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   2.8867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2200
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0795
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  4.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2524 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+005
      Log Koc:  5.144 

 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 = 3.406 (BCF = 2548)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.709E+009  hours   (1.545E+008 days)
    Half-Life from Model Lake : 4.046E+010  hours   (1.686E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       4.44e-005       0.708        1000       
   Water     4.78            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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