ChemSpider 2D Image | Diethyl 2,6-dibromospiro[3.3]heptane-2,6-dicarboxylate | C13H18Br2O4

Diethyl 2,6-dibromospiro[3.3]heptane-2,6-dicarboxylate

  • Molecular FormulaC13H18Br2O4
  • Average mass398.088 Da
  • Monoisotopic mass395.957184 Da
  • ChemSpider ID279604

More details:

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

2,6-Dibromospiro[3.3]heptane-2,6-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,6-dibromospiro[3.3]heptane-2,6-dicarboxylate [ACD/IUPAC Name]
Diethyl-2,6-dibromspiro[3.3]heptan-2,6-dicarboxylat [German] [ACD/IUPAC Name]
Spiro[3.3]heptane-2,6-dicarboxylic acid, 2,6-dibromo-, diethyl ester [ACD/Index Name]
55249-70-2 [RN]
SPIRO[3.3]HEPTANE-2,6-DICARBOXYLICACID, 2,6-DIBROMO-, 2,6-DIETHYL ESTER

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

NSC243145 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 369.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.2±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.96
ACD/KOC (pH 5.5): 850.68
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.96
ACD/KOC (pH 7.4): 850.68
Polar Surface Area: 53 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 240.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  1.277
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2623
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0214  (months      )
   Biowin4 (Primary Survey Model) :   3.3417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7902
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3080
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 10.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  0.00538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4892 E-12 cm3/molecule-sec
      Half-Life =     3.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  478.7
      Log Koc:  2.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.268E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.371  days   
  Kb Half-Life at pH 7:     353.714  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+005  hours   (4680 days)
    Half-Life from Model Lake : 1.226E+006  hours   (5.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0459          73.6         1000       
   Water     8.75            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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