ChemSpider 2D Image | 4-(4'-{[(3-Hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-3-yl)methyl]sulfanyl}-4-biphenylyl)-2,4-dioxobutanoic acid | C26H22O7S

4-(4'-{[(3-Hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-3-yl)methyl]sulfanyl}-4-biphenylyl)-2,4-dioxobutanoic acid

  • Molecular FormulaC26H22O7S
  • Average mass478.514 Da
  • Monoisotopic mass478.108612 Da
  • ChemSpider ID118283

More details:

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

[1,1'-Biphenyl]-4-butanoic acid, 4'-[[(3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl]thio]-α,γ-dioxo- [ACD/Index Name]
4-(4'-{[(3-Hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-3-yl)methyl]sulfanyl}-4-biphenylyl)-2,4-dioxobutanoic acid [ACD/IUPAC Name]
4-(4'-{[(3-Hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-3-yl)methyl]sulfanyl}-4-biphenylyl)-2,4-dioxobutansäure [German] [ACD/IUPAC Name]
4-(4'-{[(3-Hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-3-yl)methyl]sulfanyl}biphenyl-4-yl)-2,4-dioxobutanoic acid
Acide 4-(4'-{[(3-hydroxy-3,4-dihydro-2H-1,5-benzodioxépin-3-yl)méthyl]sulfanyl}-4-biphénylyl)-2,4-dioxobutanoïque [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4-butanoic acid, 4'-(((3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)-α,γ-dioxo-
4'-(((3,4-Dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)-α,γ-dioxo-(1,1'-biphenyl)-4-butanoic acid
4-(4'-(((3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acid
4-(4'-(((3-Hydroxy-3,4-dihydro-2H-benzo[b][1,4]dioxepin-3-yl)methyl)thio)-[1,1'-biphenyl]-4-yl)-2,4-dioxobutanoic acid
4-[4'-(3-Hydroxy-3,4-dihydro-2H-benzo[b][1,4]dioxepin-3-ylmethylsulfanyl)-biphenyl-4-yl]-2,4-dioxo-butyric acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 331.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-019  (Modified Grain method)
    Subcooled liquid VP: 7.04E-016 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):  15.31
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0264 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -21.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.3052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2824
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6804
 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):  9.39E-014 Pa (7.04E-016 mm Hg)
  Log Koa (Koawin est  ): 24.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+007 
       Octanol/air (Koa) model:  4.83E+011 
   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 = 102.8389 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  199.7
      Log Koc:  2.300 

 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: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+020  hours   (1.128E+019 days)
    Half-Life from Model Lake : 2.954E+021  hours   (1.231E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       7.28e-008       2.5          1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr


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