ChemSpider 2D Image | 2-Methyl-2-propanyl 5-[(1E)-3-bromo-2-methyl-1-propen-1-yl]-2-(7-hydroxy-2-isopropenyl-5-heptyn-1-yl)-3-furoate | C23H31BrO4

2-Methyl-2-propanyl 5-[(1E)-3-bromo-2-methyl-1-propen-1-yl]-2-(7-hydroxy-2-isopropenyl-5-heptyn-1-yl)-3-furoate

  • Molecular FormulaC23H31BrO4
  • Average mass451.394 Da
  • Monoisotopic mass450.140564 Da
  • ChemSpider ID8941321

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-2-propanyl 5-[(1E)-3-bromo-2-methyl-1-propen-1-yl]-2-(7-hydroxy-2-isopropenyl-5-heptyn-1-yl)-3-furoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-[(1E)-3-brom-2-methyl-1-propen-1-yl]-2-(7-hydroxy-2-isopropenyl-5-heptin-1-yl)-3-furoat [German] [ACD/IUPAC Name]
3-Furancarboxylic acid, 5-[(1E)-3-bromo-2-methyl-1-propen-1-yl]-2-[7-hydroxy-2-(1-methylethenyl)-5-heptyn-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
5-[(1E)-3-Bromo-2-méthyl-1-propén-1-yl]-2-(7-hydroxy-2-isopropényl-5-heptyn-1-yl)-3-furoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.5±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36709.41
ACD/KOC (pH 5.5): 64424.50
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36709.33
ACD/KOC (pH 7.4): 64424.36
Polar Surface Area: 60 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 371.1±3.0 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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-012  (Modified Grain method)
    Subcooled liquid VP: 7.46E-010 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):  0.002269
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078216 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alcohols
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.539E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -7.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2438  (months      )
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2680
 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):  9.95E-008 Pa (7.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0871 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.488000 E-17 cm3/molecule-sec
      Half-Life =     0.085 Days (at 7E11 mol/cm3)
      Half-Life =      2.039 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.541E+004
      Log Koc:  4.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.435E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.890  days   
  Kb Half-Life at pH 7:       2.954  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.614 (BCF = 4109)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.724E+006  hours   (1.552E+005 days)
    Half-Life from Model Lake : 4.063E+007  hours   (1.693E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0083          0.853        1000       
   Water     1.46            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement