Found 1 result

Search term: IRUSWXGCWKNVPY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl 6-hydroxy-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromene-5-carboxylate | C29H24O6

Methyl 6-hydroxy-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromene-5-carboxylate

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID5050230

More details:

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

2H-Naphtho[1,2-b]pyran-5-carboxylic acid, 6-hydroxy-2,2-bis(4-methoxyphenyl)-, methyl ester [ACD/Index Name]
6-Hydroxy-2,2-bis(4-méthoxyphényl)-2H-benzo[h]chromène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-hydroxy-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromene-5-carboxylate [ACD/IUPAC Name]
Methyl-6-hydroxy-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromen-5-carboxylat [German] [ACD/IUPAC Name]

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

ChemDiv1_022266 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 218.7±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 57000.47
ACD/KOC (pH 5.5): 88235.03
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 50627.03
ACD/KOC (pH 7.4): 78369.13
Polar Surface Area: 74 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 365.8±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 4.13E-012 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):  0.0005911
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6907e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ethers
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9739  (months      )
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4918
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2424
 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):  5.51E-010 Pa (4.13E-012 mm Hg)
  Log Koa (Koawin est  ): 19.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+003 
       Octanol/air (Koa) model:  4.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.3661 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+007
      Log Koc:  7.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.388 (BCF = 2445)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.921E+009  hours   (3.3E+008 days)
    Half-Life from Model Lake : 8.641E+010  hours   (3.6E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0118          1.37         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement