ChemSpider 2D Image | N-(3',5'-Dimethyl-2',3'-dihydrospiro[cyclopentane-1,1'-inden]-4'-yl)acetamide | C17H23NO

N-(3',5'-Dimethyl-2',3'-dihydrospiro[cyclopentane-1,1'-inden]-4'-yl)acetamide

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID3075330

More details:

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

Acetamide, N-(2',3'-dihydro-3',5'-dimethylspiro[cyclopentane-1,1'-[1H]inden]-4'-yl)- [ACD/Index Name]
N-(3',5'-Dimethyl-2',3'-dihydrospiro[cyclopentane-1,1'-inden]-4'-yl)acetamid [German] [ACD/IUPAC Name]
N-(3',5'-Dimethyl-2',3'-dihydrospiro[cyclopentane-1,1'-inden]-4'-yl)acetamide [ACD/IUPAC Name]
N-(3',5'-Diméthyl-2',3'-dihydrospiro[cyclopentane-1,1'-inden]-4'-yl)acétamide [French] [ACD/IUPAC Name]
354533-52-1 [RN]
AC1MY2IG
AGN-PC-0K2FD8
AKOS001050452
AKOS022073273
KDWAVVNDFMHQCK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0049754.P001 [DBID]
CBMicro_049787 [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: 398.6±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 243.3±9.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 77.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 607.23
    ACD/KOC (pH 5.5): 3418.96
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 607.39
    ACD/KOC (pH 7.4): 3419.86
    Polar Surface Area: 29 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 43.0±5.0 dyne/cm
    Molar Volume: 237.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 4.95E-006 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):  6.089
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -6.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7606
   Biowin2 (Non-Linear Model)     :   0.8140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2144  (months      )
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2883
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4692
 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):  0.00066 Pa (4.95E-006 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8076 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6893
      Log Koc:  3.838 

 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 = 2.499 (BCF = 315.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+005  hours   (4432 days)
    Half-Life from Model Lake : 1.161E+006  hours   (4.836E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0357          5.48         1000       
   Water     9.48            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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