ChemSpider 2D Image | 2-Heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]benzoic acid | C23H28O7

2-Heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]benzoic acid

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID329799

More details:






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

2-Heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
2-Heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]benzoic acid [ACD/IUPAC Name]
529-56-6 [RN]
Acide 2-heptyl-6-hydroxy-4-[(2-hydroxy-4-méthoxy-6-méthylbenzoyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]- [ACD/Index Name]
2-Heptyl-6-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)benzoic acid
sphaerophorin

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

AIDS138686 [DBID]
AIDS-138686 [DBID]
NCI60_015817 [DBID]
NSC646004 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 199.7±23.6 °C
Index of Refraction: 1.582
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 380.45
ACD/KOC (pH 5.5): 338.16
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 168.09
ACD/KOC (pH 7.4): 149.40
Polar Surface Area: 113 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 337.9±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.0041
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Salicylic Acid-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4816
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7841
   Biowin6 (MITI Non-Linear Model):   0.6324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3908
 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):  3.99E-010 Pa (2.99E-012 mm Hg)
  Log Koa (Koawin est  ): 17.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+003 
       Octanol/air (Koa) model:  9.44E+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 = 209.8827 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.248E+004
      Log Koc:  4.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.278E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.275  days   
  Kb Half-Life at pH 7:      62.745  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.828E+008  hours   (2.845E+007 days)
    Half-Life from Model Lake : 7.448E+009  hours   (3.103E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0176          1.22         1000       
   Water     1.97            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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