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:
       Esters

 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

    Click to predict properties on the Chemicalize site


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