ChemSpider 2D Image | N-Benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide | C17H21NO3

N-Benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID2336296

More details:






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

1-Oxaspiro[4.5]decane-4-carboxamide, 2-oxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-oxo-1-oxaspiro[4.5]decan-4-carboxamid [German] [ACD/IUPAC Name]
N-Benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide [ACD/IUPAC Name]
N-Benzyl-2-oxo-1-oxaspiro[4.5]décane-4-carboxamide [French] [ACD/IUPAC Name]
136547-38-1 [RN]
1-Oxaspiro(4.5)decane-4-carboxamide, 2-oxo-N-(phenylmethyl)-
2-Oxo-N-(phenylmethyl)-1-oxaspiro(4.5)decane-4-carboxamide
AC1MIQMW
AGN-PC-0JW8QX
C17H21NO3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5346628 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.9±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.2±29.8 °C
Index of Refraction: 1.569
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.00
ACD/KOC (pH 5.5): 368.29
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.00
ACD/KOC (pH 7.4): 368.29
Polar Surface Area: 55 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 241.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  267.5
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -9.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9392
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.4321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8411
 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):  1.08E-005 Pa (8.1E-008 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3712 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6310
      Log Koc:  3.800 

 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 = 0.864 (BCF = 7.318)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+008  hours   (8.238E+006 days)
    Half-Life from Model Lake : 2.157E+009  hours   (8.987E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000742        11           1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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