ChemSpider 2D Image | 2,4-Dihydroxy-6-methyl-3-{(2E)-3-methyl-6-[5-(2-methyl-1-propen-1-yl)-3-furyl]-2-hexen-1-yl}benzoic acid | C23H28O5

2,4-Dihydroxy-6-methyl-3-{(2E)-3-methyl-6-[5-(2-methyl-1-propen-1-yl)-3-furyl]-2-hexen-1-yl}benzoic acid

  • Molecular FormulaC23H28O5
  • Average mass384.465 Da
  • Monoisotopic mass384.193665 Da
  • ChemSpider ID4572661

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dihydroxy-6-methyl-3-[(2E)-3-methyl-6-[5-(2-methyl-1-propen-1-yl)-3-furanyl]-2-hexen-1-yl]benzoic acid
2,4-Dihydroxy-6-methyl-3-{(2E)-3-methyl-6-[5-(2-methyl-1-propen-1-yl)-3-furyl]-2-hexen-1-yl}benzoesäure [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-methyl-3-{(2E)-3-methyl-6-[5-(2-methyl-1-propen-1-yl)-3-furyl]-2-hexen-1-yl}benzoic acid [ACD/IUPAC Name]
80557-13-7 [RN]
Acide 2,4-dihydroxy-6-méthyl-3-{(2E)-3-méthyl-6-[5-(2-méthyl-1-propén-1-yl)-3-furyl]-2-hexén-1-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-3-[(2E)-3-methyl-6-[5-(2-methyl-1-propen-1-yl)-3-furanyl]-2-hexen-1-yl]- [ACD/Index Name]
cristatic acid

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

NSC 338268 [DBID]
NSC338268 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 306.8±27.1 °C
Index of Refraction: 1.603
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 55.59
ACD/KOC (pH 5.5): 83.59
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 44.24
ACD/KOC (pH 7.4): 66.53
Polar Surface Area: 91 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 324.6±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 3.18E-011 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):  0.002993
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1370
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1409
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0277
 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):  4.24E-009 Pa (3.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  708 
       Octanol/air (Koa) model:  3.9E+005 
   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 = 379.7887 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.277 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   131.725006 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.528 Min
   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    :  7.631E+005
      Log Koc:  5.883 

 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: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+009  hours   (4.599E+007 days)
    Half-Life from Model Lake : 1.204E+010  hours   (5.018E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00242         0.16         1000       
   Water     1.93            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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