ChemSpider 2D Image | Methyl 4'-formyl-3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene]-4-carboxylate | C26H26O3

Methyl 4'-formyl-3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene]-4-carboxylate

  • Molecular FormulaC26H26O3
  • Average mass386.483 Da
  • Monoisotopic mass386.188202 Da
  • ChemSpider ID339155

More details:

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

2,2'(1H,1'H)-Spirobi[s-indacene]-4-carboxylic acid, 4'-formyl-3,3',5,5',6,6',7,7'-octahydro-, methyl ester [ACD/Index Name]
4'-Formyl-3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene]-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4'-formyl-3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene]-4-carboxylate [ACD/IUPAC Name]
Methyl-4'-formyl-3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene]-4-carboxylat [German] [ACD/IUPAC Name]

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

AIDS145591 [DBID]
AIDS-145591 [DBID]
NCI60_024823 [DBID]
NSC670441 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 273.1±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 39985.71
ACD/KOC (pH 5.5): 68489.91
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39985.71
ACD/KOC (pH 7.4): 68489.91
Polar Surface Area: 43 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 300.0±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.11E-008 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):  0.0004462
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.174E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0571
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9961  (months      )
   Biowin4 (Primary Survey Model) :   3.2882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2955
   Biowin6 (MITI Non-Linear Model):   0.1241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6595
 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):  5.48E-006 Pa (4.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.1418 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.807495 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.007 Min
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.545E+005
      Log Koc:  5.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.299 (BCF = 1990)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.163E+004  hours   (3401 days)
    Half-Life from Model Lake : 8.907E+005  hours   (3.711E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000654        0.0637       1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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