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Search term: MF = 'C_{15}H_{21}BrO_{2}'
ChemSpider 2D Image | luzofuran | C15H21BrO2

luzofuran

  • Molecular FormulaC15H21BrO2
  • Average mass313.230 Da
  • Monoisotopic mass312.072479 Da
  • ChemSpider ID9668155

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3aS,5S,7aS)-5-Brom-2-(3-furyl)-4,4,7a-trimethyloctahydro-1-benzofuran [German] [ACD/IUPAC Name]
(2S,3aS,5S,7aS)-5-Bromo-2-(3-furyl)-4,4,7a-trimethyloctahydro-1-benzofuran [ACD/IUPAC Name]
(2S,3aS,5S,7aS)-5-Bromo-2-(3-furyl)-4,4,7a-triméthyloctahydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 5-bromo-2-(3-furanyl)octahydro-4,4,7a-trimethyl-, (2S,3aS,5S,7aS)- [ACD/Index Name]
luzofuran

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

Density: 1.3±0.1 g/cm3
Boiling Point: 351.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 166.4±27.9 °C
Index of Refraction: 1.521
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1144.45
ACD/KOC (pH 5.5): 5381.99
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1144.45
ACD/KOC (pH 7.4): 5381.99
Polar Surface Area: 22 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 246.2±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000382 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):  0.6735
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.715E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -3.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1030  (months      )
   Biowin4 (Primary Survey Model) :   3.1146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5036
 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):  0.0509 Pa (0.000382 mm Hg)
  Log Koa (Koawin est  ): 8.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-005 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00212 
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0611 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6971
      Log Koc:  3.843 

 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 = 3.072 (BCF = 1179)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      414.6  hours   (17.28 days)
    Half-Life from Model Lake :       4672  hours   (194.7 days)

 Removal In Wastewater Treatment:
    Total removal:              74.30  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.61  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.049           2.16         1000       
   Water     9.58            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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