ChemSpider 2D Image | 1',1''-propane-1,3-diylbisspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one | C23H22N2O6

1',1''-propane-1,3-diylbisspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC23H22N2O6
  • Average mass422.431 Da
  • Monoisotopic mass422.147797 Da
  • ChemSpider ID572658

More details:

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

1',1''-(1,3-Propandiyl)bisspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
1',1''-(1,3-Propanediyl)bisspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
1',1''-(1,3-Propanediyl)bisspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
1',1''-propane-1,3-diylbisspiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one
Spiro[1,3-dioxolane-2,3'-[3H]indol]-2'(1'H)-one, 1',1''-(1,3-propanediyl)bis- [ACD/Index Name]
1'-[3-(2'-ketospiro[1,3-dioxolane-2,3'-indoline]-1'-yl)propyl]spiro[1,3-dioxolane-2,3'-indoline]-2'-one
1'-[3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
312269-52-6 [RN]
6-[3-(7-oxospiro[1,3-dioxolane-2,3'-indoline]-6-yl)propyl]spiro[1,3-dioxolane-2,3'-indoline]-7-one
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1097/0051511 [DBID]
ChemDiv1_011185 [DBID]
MLS000038207 [DBID]
SMR000035113 [DBID]
ZINC00705017 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 765.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.4±3.0 kJ/mol
    Flash Point: 416.7±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 109.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.14
    ACD/KOC (pH 5.5): 265.97
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.14
    ACD/KOC (pH 7.4): 265.97
    Polar Surface Area: 78 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 73.0±5.0 dyne/cm
    Molar Volume: 285.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.52E-011 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):  67.95
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -14.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7906
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1427
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1627
 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):  7.36E-009 Pa (5.52E-011 mm Hg)
  Log Koa (Koawin est  ): 16.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  4.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5647 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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 = 0.665 (BCF = 4.627)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+013  hours   (6.712E+011 days)
    Half-Life from Model Lake : 1.757E+014  hours   (7.322E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.19e-005       4.38         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

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