ChemSpider 2D Image | isoaplysin | C15H19BrO

isoaplysin

  • Molecular FormulaC15H19BrO
  • Average mass295.215 Da
  • Monoisotopic mass294.061920 Da
  • ChemSpider ID9997196

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3aS,8bS)-3a-(Brommethyl)-3,6,8b-trimethyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan [German] [ACD/IUPAC Name]
(3S,3aS,8bS)-3a-(Bromomethyl)-3,6,8b-trimethyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan [ACD/IUPAC Name]
(3S,3aS,8bS)-3a-(Bromométhyl)-3,6,8b-triméthyl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furane [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan, 3a-(bromomethyl)-2,3,3a,8b-tetrahydro-3,6,8b-trimethyl-, (3S,3aS,8bS)- [ACD/Index Name]
isoaplysin
iso-Aplysin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 350.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 137.4±26.0 °C
Index of Refraction: 1.573
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5976.08
ACD/KOC (pH 5.5): 17569.14
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5976.08
ACD/KOC (pH 7.4): 17569.14
Polar Surface Area: 9 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 223.8±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000371 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):  0.2177
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-005  atm-m3/mole
   Group Method:   8.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.582E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -2.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3795
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0185  (months      )
   Biowin4 (Primary Survey Model) :   3.1589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2871
 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):  0.0495 Pa (0.000371 mm Hg)
  Log Koa (Koawin est  ): 8.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  5.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8869 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+004
      Log Koc:  4.251 

 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 = 3.609 (BCF = 4064)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        115  hours   (4.793 days)
    Half-Life from Model Lake :       1399  hours   (58.29 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.65  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0525          3.38         1000       
   Water     4.78            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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