ChemSpider 2D Image | Dimethyl spiro[3.3]heptane-2,6-dicarboxylate | C11H16O4

Dimethyl spiro[3.3]heptane-2,6-dicarboxylate

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID8438075

More details:

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

2,6-dimethyl spiro[3.3]heptane-2,6-dicarboxylate
37942-79-3 [RN]
Dimethyl spiro[3.3]heptane-2,6-dicarboxylate [ACD/IUPAC Name]
Dimethyl-spiro[3.3]heptan-2,6-dicarboxylat [German] [ACD/IUPAC Name]
Spiro[3.3]heptane-2,6-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Spiro[3.3]heptane-2,6-dicarboxylic acid, dimethyl ester [ACD/Index Name]
27259-79-6 [RN]
MFCD11099889 [MDL number]
spiro[3.3]Heptane-2,6-dicarboxylic acid dimethyl ester

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 263.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 123.6±20.2 °C
    Index of Refraction: 1.492
    Molar Refractivity: 52.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.91
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.88
    ACD/KOC (pH 5.5): 108.19
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.88
    ACD/KOC (pH 7.4): 108.19
    Polar Surface Area: 53 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 39.6±5.0 dyne/cm
    Molar Volume: 181.3±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) =  2.38
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  237.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -13.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0529  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  352.7
           log Kow used: 2.38 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1340.5 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.44E-007  atm-m3/mole
       Group Method:   1.38E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.189E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.38  (KowWin est)
      Log Kaw used:  -4.741  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.121
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8109
       Biowin2 (Non-Linear Model)     :   0.9984
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8460  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9404
       Biowin6 (MITI Non-Linear Model):   0.9180
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2853
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  6.73 Pa (0.0505 mm Hg)
      Log Koa (Koawin est  ): 7.121
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.46E-007 
           Octanol/air (Koa) model:  3.24E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.61E-005 
           Mackay model           :  3.56E-005 
           Octanol/air (Koa) model:  0.000259 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.5273 E-12 cm3/molecule-sec
          Half-Life =     4.232 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    50.785 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.59E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  60.32
          Log Koc:  1.780 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.401E-001  L/mol-sec
      Kb Half-Life at pH 8:      33.408  days   
      Kb Half-Life at pH 7:     334.081  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.131 (BCF = 13.51)
           log Kow used: 2.38 (estimated)
     Volatilization from Water:
        Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 6.181E+004  hours   (2575 days)
        Half-Life from Model Lake : 6.744E+005  hours   (2.81E+004 days)
     Removal In Wastewater Treatment:
        Total removal:               2.80  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.70  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       0.236           102          1000       
       Water     19.8            360          1000       
       Soil      79.8            720          1000       
       Sediment  0.115           3.24e+003    0          
         Persistence Time: 720 hr

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