ChemSpider 2D Image | 3-Cyclopentyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide | C17H23NO3

3-Cyclopentyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID614125

More details:






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

3-Cyclopentyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamid [German] [ACD/IUPAC Name]
3-Cyclopentyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide [ACD/IUPAC Name]
3-Cyclopentyl-N-(2,2-diméthyl-1,3-benzodioxol-5-yl)propanamide [French] [ACD/IUPAC Name]
Cyclopentanepropanamide, N-(2,2-dimethyl-1,3-benzodioxol-5-yl)- [ACD/Index Name]
3-cyclopentyl-N-(2,2-dimethyl-2H-1,3-benzodioxol-5-yl)propanamide
3-Cyclopentyl-N-(2,2-dimethyl-benzo[1,3]dioxol-5-yl)-propionamide
C17H23NO3
MFCD01995745
N-(2,2-dimethylbenzo[3,4-d]1,3-dioxolen-5-yl)-3-cyclopentylpropanamide

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

A2498/0106243 [DBID]
BAS 04850025 [DBID]
ZINC00088301 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±25.7 °C
Index of Refraction: 1.558
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1058.24
ACD/KOC (pH 5.5): 5088.52
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1058.28
ACD/KOC (pH 7.4): 5088.72
Polar Surface Area: 48 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 253.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  0.2854
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -8.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1771  (months      )
   Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6516
   Biowin6 (MITI Non-Linear Model):   0.5441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5440
 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):  0.000117 Pa (8.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  62.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6732 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1189
      Log Koc:  3.075 

 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 = 3.534 (BCF = 3416)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+007  hours   (1.361E+006 days)
    Half-Life from Model Lake : 3.562E+008  hours   (1.484E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000217        1.96         1000       
   Water     4.06            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 4.28e+003 hr




                    

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