ChemSpider 2D Image | MFCD00157681 | C12H15NO

MFCD00157681

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID88097

More details:






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

1-PHENYL-1-CYCLOPENTANECARBOXAMIDE
1-Phenylcyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Phenylcyclopentanecarboxamide [ACD/IUPAC Name]
1-Phénylcyclopentanecarboxamide [French] [ACD/IUPAC Name]
5296-89-9 [RN]
Cyclopentanecarboxamide, 1-phenyl- [ACD/Index Name]
MFCD00157681
[5296-89-9]
1-phenylcyclopentane-1-carboxamide
1-Phenyl-cyclopentanecarboxamide
More...

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

BAS 00700576 [DBID]
BRN 2257729 [DBID]
NSC 135978 [DBID]
NSC135978 [DBID]
ZINC00341155 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 374.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.1±19.6 °C
Index of Refraction: 1.568
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.81
ACD/KOC (pH 5.5): 295.02
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.81
ACD/KOC (pH 7.4): 295.02
Polar Surface Area: 43 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 169.8±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  552.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1346.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8118
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4633
   Biowin6 (MITI Non-Linear Model):   0.4734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8050
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 9.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8394 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2537
      Log Koc:  3.404 

 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 = 1.061 (BCF = 11.5)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.496E+005  hours   (2.707E+004 days)
    Half-Life from Model Lake : 7.086E+006  hours   (2.953E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0108          18.5         1000       
   Water     18.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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