ChemSpider 2D Image | [8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.0~1,11~.0~2,5~]pentadec-12-yl]acetic acid | C19H27BrO4

[8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadec-12-yl]acetic acid

  • Molecular FormulaC19H27BrO4
  • Average mass399.319 Da
  • Monoisotopic mass398.109253 Da
  • ChemSpider ID3587528

More details:

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

[8-(Brommethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadec-12-yl]essigsäure [German] [ACD/IUPAC Name]
[8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadec-12-yl]acetic acid [ACD/IUPAC Name]
6,10b-Methano-10bH-cyclobuta[8,9]cyclonona[1,2-b]furan-3-acetic acid, 6-(bromomethyl)dodecahydro-9,9-dimethyl-2-oxo- [ACD/Index Name]
Acide [8-(bromométhyl)-4,4-diméthyl-13-oxo-14-oxatétracyclo[6.6.1.01,11.02,5]pentadéc-12-yl]acétique [French] [ACD/IUPAC Name]
BROMO-3-HYDROXY-4- (SUCCIN-2-YL)-CARYOLANE γ-LACTONE

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

DivK1c_006286 [DBID]
KBio1_001230 [DBID]
KBio2_001120 [DBID]
KBio2_003688 [DBID]
KBio2_006256 [DBID]
KBio3_002372 [DBID]
KBioGR_001935 [DBID]
KBioSS_001120 [DBID]
SPBio_001862 [DBID]
SpecPlus_000190 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 287.8±20.4 °C
Index of Refraction: 1.578
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 27.15
ACD/KOC (pH 5.5): 164.45
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.69
Polar Surface Area: 64 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 280.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-010  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  4.08
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-010  atm-m3/mole
   Group Method:   2.68E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2063
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2141  (months      )
   Biowin4 (Primary Survey Model) :   3.4612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6164
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1183
 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):  9.93E-006 Pa (7.45E-008 mm Hg)
  Log Koa (Koawin est  ): 11.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4132 E-12 cm3/molecule-sec
      Half-Life =     0.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3422
      Log Koc:  3.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.366E+009  hours   (1.819E+008 days)
    Half-Life from Model Lake : 4.762E+010  hours   (1.984E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.16e-005       17.8         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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