ChemSpider 2D Image | (1R,2R,3R,6S,8R,11R,12R,13S,15S)-2-Bromo-11-methoxy-12-methyl-15-phenyl-4,10-dioxatetracyclo[10.2.1.0~3,13~.0~6,8~]pentadecane | C21H27BrO3

(1R,2R,3R,6S,8R,11R,12R,13S,15S)-2-Bromo-11-methoxy-12-methyl-15-phenyl-4,10-dioxatetracyclo[10.2.1.03,13.06,8]pentadecane

  • Molecular FormulaC21H27BrO3
  • Average mass407.341 Da
  • Monoisotopic mass406.114349 Da
  • ChemSpider ID9421819

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2R,3R,6S,8R,11R,12R,13S,15S)-2-Brom-11-methoxy-12-methyl-15-phenyl-4,10-dioxatetracyclo[10.2.1.03,13.06,8]pentadecan [German] [ACD/IUPAC Name]
(1R,2R,3R,6S,8R,11R,12R,13S,15S)-2-Bromo-11-methoxy-12-methyl-15-phenyl-4,10-dioxatetracyclo[10.2.1.03,13.06,8]pentadecane [ACD/IUPAC Name]
(1R,2R,3R,6S,8R,11R,12R,13S,15S)-2-Bromo-11-méthoxy-12-méthyl-15-phényl-4,10-dioxatétracyclo[10.2.1.03,13.06,8]pentadécane [French] [ACD/IUPAC Name]
5,7-Methano-1H,4H-cyclopenta[b]cyclopropa[h][1,6]dioxecin, 8-bromodecahydro-4-methoxy-5-methyl-11-phenyl-, (1aR,4R,5R,5aS,7R,8R,8aR,10aS,11S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 202.8±27.2 °C
Index of Refraction: 1.594
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 695.85
ACD/KOC (pH 5.5): 3769.42
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 695.85
ACD/KOC (pH 7.4): 3769.42
Polar Surface Area: 28 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 297.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-006 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):  0.5661
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-009  atm-m3/mole
   Group Method:   6.89E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.993E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -6.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5358
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0370  (months      )
   Biowin4 (Primary Survey Model) :   3.0491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1328
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6142
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 11.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2522 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1933
      Log Koc:  3.286 

 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 = 2.625 (BCF = 421.6)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+005  hours   (1.048E+004 days)
    Half-Life from Model Lake : 2.743E+006  hours   (1.143E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0278          7.96         1000       
   Water     8.67            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  5.61            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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