ChemSpider 2D Image | 2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)-N-[2-(1-piperidinylcarbonyl)phenyl]cyclopropanecarboxamide | C22H30N2O2

2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)-N-[2-(1-piperidinylcarbonyl)phenyl]cyclopropanecarboxamide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID4102134

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

2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)-N-[2-(1-piperidinylcarbonyl)phenyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)-N-[2-(1-piperidinylcarbonyl)phenyl]cyclopropanecarboxamide [ACD/IUPAC Name]
2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)-N-[2-(1-pipéridinylcarbonyl)phényl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
Cyclopropanecarboxamide, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-N-[2-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-N-[2-(piperidylcarbonyl)phenyl]carboxamide
2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-[2-(piperidin-1-ylcarbonyl)phenyl]cyclopropanecarboxamide
2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-[2-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
697242-57-2 [RN]
cyclopropanecarboxamide, 2,2-dimethyl-3-(2-methyl-1-propenyl)-N-[2-(1-piperidinylcarbonyl)phenyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3642/0154574 [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: 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: 1.614
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2786.37
ACD/KOC (pH 5.5): 10175.45
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2786.38
ACD/KOC (pH 7.4): 10175.47
Polar Surface Area: 49 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 307.5±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-011  (Modified Grain method)
    Subcooled liquid VP: 7.99E-009 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):  0.2048
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8818 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0952  (months      )
   Biowin4 (Primary Survey Model) :   3.5937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1426
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9286
 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):  1.07E-006 Pa (7.99E-009 mm Hg)
  Log Koa (Koawin est  ): 13.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7150 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+004
      Log Koc:  4.137 

 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 = 3.315 (BCF = 2068)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+007  hours   (5.202E+005 days)
    Half-Life from Model Lake : 1.362E+008  hours   (5.675E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.00783         0.485        1000       
   Water     7.08            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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