ChemSpider 2D Image | 6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate | C23H22O7

6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID1097111

More details:






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

3,4,5-Triméthoxybenzoate de 6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
3,4,5-Trimethoxy-benzoic acid 6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl ester
670242-11-2 [RN]
6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yl 3,4,5-trimethoxybenzoate
C23H22O7

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

ZINC01134608 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 565.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 246.1±27.1 °C
Index of Refraction: 1.612
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2039.32
ACD/KOC (pH 5.5): 8138.16
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2039.32
ACD/KOC (pH 7.4): 8138.16
Polar Surface Area: 80 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 307.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-009 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):  0.2457
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18086 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -9.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2962
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8855
   Biowin6 (MITI Non-Linear Model):   0.7582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5179
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  48.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5313 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.855E+004
      Log Koc:  4.456 

 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 = 2.934 (BCF = 860)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+008  hours   (7.557E+006 days)
    Half-Life from Model Lake : 1.979E+009  hours   (8.244E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00713         0.267        1000       
   Water     12.6            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  15.5            8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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