ChemSpider 2D Image | (1S,3S,4S)-4-Bromo-6-isopropoxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[h]isochromene | C20H25BrO4

(1S,3S,4S)-4-Bromo-6-isopropoxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[h]isochromene

  • Molecular FormulaC20H25BrO4
  • Average mass409.314 Da
  • Monoisotopic mass408.093628 Da
  • ChemSpider ID8200036

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,3S,4S)-4-Brom-6-isopropoxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[h]isochromen [German] [ACD/IUPAC Name]
(1S,3S,4S)-4-Bromo-6-isopropoxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[h]isochromene [ACD/IUPAC Name]
(1S,3S,4S)-4-Bromo-6-isopropoxy-7,9-diméthoxy-1,3-diméthyl-3,4-dihydro-1H-benzo[h]isochromène [French] [ACD/IUPAC Name]
1H-Naphtho[1,2-c]pyran, 4-bromo-3,4-dihydro-7,9-dimethoxy-1,3-dimethyl-6-(1-methylethoxy)-, (1S,3S,4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 213.6±28.6 °C
Index of Refraction: 1.563
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3766.38
ACD/KOC (pH 5.5): 12625.27
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3766.38
ACD/KOC (pH 7.4): 12625.27
Polar Surface Area: 37 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 321.2±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 4.58E-007 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):  0.04071
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021478 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1477
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6480
 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):  6.11E-005 Pa (4.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0491 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.64 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2141 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.413E+004
      Log Koc:  4.383 

 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 = 3.645 (BCF = 4411)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.835E+006  hours   (2.015E+005 days)
    Half-Life from Model Lake : 5.274E+007  hours   (2.198E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00214         1.16         1000       
   Water     3.64            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.4            1.3e+004     0          
     Persistence Time: 4.32e+003 hr

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