ChemSpider 2D Image | 1,3-benzenediol, 5-[6-hydroxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]- | C19H18O4

1,3-benzenediol, 5-[6-hydroxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID556664

More details:






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

1,3-Benzenediol, 5-[6-hydroxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]- [ACD/Index Name]
1,3-benzenediol, 5-[6-hydroxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-
5-[6-Hydroxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol [ACD/IUPAC Name]
5-[6-Hydroxy-5-(3-méthyl-2-butén-1-yl)-1-benzofuran-2-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-[6-Hydroxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-[6-Hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
135248-05-4 [RN]
2-(3,5-Dihydroxyphenyl)-6-hydroxy-5-prenylbenzofuran
CHEMBL465881
moracin N

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 214.2±27.3 °C
Index of Refraction: 1.664
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 784.78
ACD/KOC (pH 5.5): 4107.92
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 764.27
ACD/KOC (pH 7.4): 4000.54
Polar Surface Area: 74 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 242.7±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  1.428
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0019
   Biowin2 (Non-Linear Model)     :   0.8704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1512
 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):  8.61E-008 Pa (6.46E-010 mm Hg)
  Log Koa (Koawin est  ): 19.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.8 
       Octanol/air (Koa) model:  6.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 488.5260 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.764 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.686E+006
      Log Koc:  6.429 

 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 = 3.316 (BCF = 2068)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.367E+012  hours   (2.653E+011 days)
    Half-Life from Model Lake : 6.946E+013  hours   (2.894E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       1.74e-006       0.288        1000       
   Water     7.05            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 2.43e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement