ChemSpider 2D Image | 1-Phenyl-N-(3-phenylpropyl)cyclopentanecarboxamide | C21H25NO

1-Phenyl-N-(3-phenylpropyl)cyclopentanecarboxamide

  • Molecular FormulaC21H25NO
  • Average mass307.429 Da
  • Monoisotopic mass307.193604 Da
  • ChemSpider ID1366204

More details:






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

1-Phenyl-N-(3-phenylpropyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Phenyl-N-(3-phenylpropyl)cyclopentanecarboxamide [ACD/IUPAC Name]
1-Phényl-N-(3-phénylpropyl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-phenyl-N-(3-phenylpropyl)- [ACD/Index Name]
(phenylcyclopentyl)-N-(3-phenylpropyl)carboxamide
(PHENYLCYCLOPENTYL)-N-(3-PHENYLPROPYL)FORMAMIDE
1-Phenyl-cyclopentanecarboxylic acid (3-phenyl-propyl)-amide
1-phenyl-N-(3-phenylpropyl)cyclopentane-1-carboxamide
331964-68-2 [RN]
C21H25NO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00700571 [DBID]
BIM-0013583.P001 [DBID]
CBMicro_013450 [DBID]
ZINC02054368 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 312.2±9.5 °C
Index of Refraction: 1.573
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1347.04
ACD/KOC (pH 5.5): 6047.96
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1347.04
ACD/KOC (pH 7.4): 6047.96
Polar Surface Area: 29 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 285.1±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.2499
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.934E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2226  (months      )
   Biowin4 (Primary Survey Model) :   3.3974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1960
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1338
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  4.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4565 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.04E+005
      Log Koc:  5.702 

 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 = 3.491 (BCF = 3095)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.66E+006  hours   (1.108E+005 days)
    Half-Life from Model Lake : 2.901E+007  hours   (1.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00925         8.71         1000       
   Water     4.41            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.6            1.3e+004     0          
     Persistence Time: 4.04e+003 hr




                    

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