ChemSpider 2D Image | 6-Isopropoxy-2-(4-isopropylphenyl)-4-(4-methoxyphenyl)-2H-chromene-3-carboxylic acid | C29H30O5

6-Isopropoxy-2-(4-isopropylphenyl)-4-(4-methoxyphenyl)-2H-chromene-3-carboxylic acid

  • Molecular FormulaC29H30O5
  • Average mass458.546 Da
  • Monoisotopic mass458.209320 Da
  • ChemSpider ID9136726

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 4-(4-methoxyphenyl)-6-(1-methylethoxy)-2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4-(4-methoxyphenyl)-6-(propan-2-yloxy)-2-[4-(propan-2-yl)phenyl]-2H-chromene-3-carboxylic acid
6-Isopropoxy-2-(4-isopropylphenyl)-4-(4-methoxyphenyl)-2H-chromen-3-carbonsäure [German] [ACD/IUPAC Name]
6-Isopropoxy-2-(4-isopropylphenyl)-4-(4-methoxyphenyl)-2H-chromene-3-carboxylic acid [ACD/IUPAC Name]
Acide 6-isopropoxy-2-(4-isopropylphényl)-4-(4-méthoxyphényl)-2H-chromène-3-carboxylique [French] [ACD/IUPAC Name]
6-Isopropoxy-2-(4-isopropyl-phenyl)-4-(4-methoxy-phenyl)-2H-chromene-3-carboxylic acid
CHEMBL62425

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 188.0±23.6 °C
Index of Refraction: 1.591
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.92
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 2574.95
ACD/KOC (pH 5.5): 3114.06
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 56.92
ACD/KOC (pH 7.4): 68.83
Polar Surface Area: 65 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 388.7±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-010 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):  0.002238
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1371
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1048
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  5.75E+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 = 109.3986 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  1.743E+006
      Log Koc:  6.241 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.247E+010  hours   (3.02E+009 days)
    Half-Life from Model Lake : 7.906E+011  hours   (3.294E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.000324        0.157        1000       
   Water     1.75            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  59.1            8.1e+003     0          
     Persistence Time: 3.87e+003 hr

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