ChemSpider 2D Image | 2-Oxo-N,N-dipropyl-1-oxaspiro[4.5]decane-4-carboxamide | C16H27NO3

2-Oxo-N,N-dipropyl-1-oxaspiro[4.5]decane-4-carboxamide

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID2193974

More details:

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

1-Oxaspiro[4.5]decane-4-carboxamide, 2-oxo-N,N-dipropyl- [ACD/Index Name]
2-Oxo-1-oxa-spiro[4.5]decane-4-carboxylic acid dipropylamide
2-Oxo-N,N-dipropyl-1-oxaspiro[4.5]decan-4-carboxamid [German] [ACD/IUPAC Name]
2-Oxo-N,N-dipropyl-1-oxaspiro[4.5]decane-4-carboxamide [ACD/IUPAC Name]
2-Oxo-N,N-dipropyl-1-oxaspiro[4.5]décane-4-carboxamide [French] [ACD/IUPAC Name]
(3-oxo-4-oxaspiro[4.5]decyl)-N,N-dipropylcarboxamide
2-keto-N,N-dipropyl-1-oxaspiro[4.5]decane-4-carboxamide

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

A2823/0119206 [DBID]
BAS 04056814 [DBID]
EU-0046857 [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: 461.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±25.7 °C
Index of Refraction: 1.505
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.81
ACD/KOC (pH 5.5): 579.06
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.81
ACD/KOC (pH 7.4): 579.06
Polar Surface Area: 47 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 262.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  115.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7423
   Biowin6 (MITI Non-Linear Model):   0.7649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6300
 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):  0.000485 Pa (3.64E-006 mm Hg)
  Log Koa (Koawin est  ): 10.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00618 
       Octanol/air (Koa) model:  0.00448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2493 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2362
      Log Koc:  3.373 

 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 = 1.225 (BCF = 16.77)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.316E+006  hours   (9.652E+004 days)
    Half-Life from Model Lake : 2.527E+007  hours   (1.053E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00439         7.08         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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