ChemSpider 2D Image | 3-Methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide | C20H23NO2

3-Methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide

  • Molecular FormulaC20H23NO2
  • Average mass309.402 Da
  • Monoisotopic mass309.172882 Da
  • ChemSpider ID586927

More details:

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

3-Methoxy-N-[(1-phenylcyclopentyl)methyl]benzamid [German] [ACD/IUPAC Name]
3-Methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide [ACD/IUPAC Name]
3-Méthoxy-N-[(1-phénylcyclopentyl)méthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-methoxy-N-[(1-phenylcyclopentyl)methyl]- [ACD/Index Name]
(3-methoxyphenyl)-N-[(phenylcyclopentyl)methyl]carboxamide
370868-77-2 [RN]
3-Methoxy-N-(1-phenyl-cyclopentylmethyl)-benzamide

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

A2738/0116292 [DBID]
BAS 03107577 [DBID]
TimTec1_003739 [DBID]
ZINC00036322 [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: 481.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±24.0 °C
    Index of Refraction: 1.568
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 746.17
    ACD/KOC (pH 5.5): 3962.58
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 746.17
    ACD/KOC (pH 7.4): 3962.58
    Polar Surface Area: 38 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 281.1±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.3734
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -8.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8865
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2130  (months      )
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0623
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0169 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.255E+004
      Log Koc:  4.629 

 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 = 3.323 (BCF = 2104)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.44E+007  hours   (1.017E+006 days)
    Half-Life from Model Lake : 2.662E+008  hours   (1.109E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00125         9.16         1000       
   Water     5.26            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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