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Search term: MF = 'C_{27}H_{26}O_{7}'
ChemSpider 2D Image | (2S,3S,4R)-2-(1,3-Benzodioxol-5-yl)-6-isopropoxy-4-(4-methoxyphenyl)-3-chromanecarboxylic acid | C27H26O7

(2S,3S,4R)-2-(1,3-Benzodioxol-5-yl)-6-isopropoxy-4-(4-methoxyphenyl)-3-chromanecarboxylic acid

  • Molecular FormulaC27H26O7
  • Average mass462.491 Da
  • Monoisotopic mass462.167847 Da
  • ChemSpider ID9277751

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-(propan-2-yloxy)-3,4-dihydro-2H-chromene-3-carboxylic acid
(2S,3S,4R)-2-(1,3-Benzodioxol-5-yl)-6-isopropoxy-4-(4-methoxyphenyl)-3-chromancarbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4R)-2-(1,3-Benzodioxol-5-yl)-6-isopropoxy-4-(4-methoxyphenyl)-3-chromanecarboxylic acid [ACD/IUPAC Name]
2H-1-Benzopyran-3-carboxylic acid, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-4-(4-methoxyphenyl)-6-(1-methylethoxy)-, (2S,3S,4R)- [ACD/Index Name]
Acide (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-6-isopropoxy-4-(4-méthoxyphényl)-3-chromanecarboxylique [French] [ACD/IUPAC Name]
(2S,3S,4R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-phenyl)-chroman-3-carboxylic acid
2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-phenyl)-chroman-3-carboxylic acid
CHEMBL435773
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435773/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 206.2±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 88.83
ACD/KOC (pH 5.5): 305.17
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 83 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 360.5±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.3101
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070062 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 :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.165E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3557
   Biowin2 (Non-Linear Model)     :   0.0793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1675
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3732
 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):  1.95E-008 Pa (1.46E-010 mm Hg)
  Log Koa (Koawin est  ): 17.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  2.5E+004 
   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 = 376.4450 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.457 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  3816
      Log Koc:  3.582 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+011  hours   (4.562E+009 days)
    Half-Life from Model Lake : 1.194E+012  hours   (4.977E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.000769        0.55         1000       
   Water     9.64            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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