ChemSpider 2D Image | N-Cyclopentyl-4-(decyloxy)benzamide | C22H35NO2

N-Cyclopentyl-4-(decyloxy)benzamide

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID2367627

More details:

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

Benzamide, N-cyclopentyl-4-(decyloxy)- [ACD/Index Name]
N-Cyclopentyl-4-(decyloxy)benzamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-4-(decyloxy)benzamide [ACD/IUPAC Name]
N-Cyclopentyl-4-(décyloxy)benzamide [French] [ACD/IUPAC Name]
331850-68-1 [RN]
AC1MJK1S
AGN-PC-0KPF8L
AKOS003269206
MCULE-7346010374
MFCD01055456
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11636625 [DBID]
BAS 00631844 [DBID]
ZINC08424855 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 497.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±24.0 °C
    Index of Refraction: 1.519
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 6.95
    ACD/BCF (pH 5.5): 112336.26
    ACD/KOC (pH 5.5): 143463.25
    ACD/LogD (pH 7.4): 6.95
    ACD/BCF (pH 7.4): 112336.26
    ACD/KOC (pH 7.4): 143463.25
    Polar Surface Area: 38 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 40.1±5.0 dyne/cm
    Molar Volume: 343.8±5.0 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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  0.002681
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -6.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0335
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5754
   Biowin6 (MITI Non-Linear Model):   0.4853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5395
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2449 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.12E+004
      Log Koc:  4.494 

 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 = 2.648 (BCF = 444.5)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+005  hours   (8997 days)
    Half-Life from Model Lake : 2.356E+006  hours   (9.816E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0459          4.48         1000       
   Water     1.88            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 3.31e+003 hr

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