ChemSpider 2D Image | 4-(Diisobutylamino)-1-oxaspiro[4.5]dec-3-en-2-one | C17H29NO2

4-(Diisobutylamino)-1-oxaspiro[4.5]dec-3-en-2-one

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID586928

More details:

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

1-Oxaspiro[4.5]dec-3-en-2-one, 4-[bis(2-methylpropyl)amino]- [ACD/Index Name]
4-(Diisobutylamino)-1-oxaspiro[4.5]dec-3-en-2-on [German] [ACD/IUPAC Name]
4-(Diisobutylamino)-1-oxaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
4-(Diisobutylamino)-1-oxaspiro[4.5]déc-3-én-2-one [French] [ACD/IUPAC Name]
4-[bis(2-methylpropyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one

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

A2738/0116293 [DBID]
ZINC00036323 [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: 407.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 134.9±16.5 °C
Index of Refraction: 1.507
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 332.94
ACD/KOC (pH 5.5): 2114.13
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.88
ACD/KOC (pH 7.4): 2520.11
Polar Surface Area: 30 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 275.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-006  (Modified Grain method)
    Subcooled liquid VP: 3.99E-005 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):  98.61
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -4.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3995
   Biowin2 (Non-Linear Model)     :   0.3045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3113
   Biowin6 (MITI Non-Linear Model):   0.1698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6727
 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):  0.00532 Pa (3.99E-005 mm Hg)
  Log Koa (Koawin est  ): 8.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000564 
       Octanol/air (Koa) model:  7.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  0.00567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1238 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9006
      Log Koc:  3.955 

 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 = 2.205 (BCF = 160.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1975  hours   (82.29 days)
    Half-Life from Model Lake : 2.168E+004  hours   (903.5 days)

 Removal In Wastewater Treatment:
    Total removal:              20.79  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.091           2.14         1000       
   Water     17.4            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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