ChemSpider 2D Image | 1'-(3,3-Dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one | C16H19NO4

1'-(3,3-Dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID566729

More details:






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

1'-(3,3-Dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
1'-(3,3-Dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
1'-(3,3-Diméthyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,3'-[3H]indol]-2'(1'H)-one, 1'-(3,3-dimethyl-2-oxobutyl)- [ACD/Index Name]
1'-(3,3-dimethyl-2-oxobutyl)-1',3'-dihydrospiro[1,3-dioxolane-2,3'-(2'H)-indole]-2'-one
1'-(3,3-dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
300588-82-3 [RN]
6-(3,3-dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indoline]-7-one
AC1LCLJ8
AGN-PC-0JUE1A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1096/0051470 [DBID]
AG-690/34039049 [DBID]
BAS 00665712 [DBID]
ChemDiv1_000255 [DBID]
MLS000032095 [DBID]
SMR000009366 [DBID]
ZINC00062107 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.35
ACD/KOC (pH 5.5): 210.33
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.35
ACD/KOC (pH 7.4): 210.33
Polar Surface Area: 56 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 229.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-008  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  359.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -9.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2358
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0415  (months      )
   Biowin4 (Primary Survey Model) :   3.2871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.1108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1411
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3289 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.738 (BCF = 5.475)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.192E+008  hours   (1.33E+007 days)
    Half-Life from Model Lake : 3.482E+009  hours   (1.451E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       3.19e-005       9.06         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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