4-{(E)-2-[(2S)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-7-yl]vinyl}-1,2-benzenediol

Molecular FormulaC₂₄H₂₆O₄
Average mass378.461 Da
Monoisotopic mass378.183105 Da
ChemSpider ID556975

- Double-bond stereo
- 1 of 1 defined stereocentres

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Names and Synonyms

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

1,2-Benzenediol, 4-[(E)-2-[(2S)-5-hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-1-benzopyran-7-yl]ethenyl]- [ACD/Index Name]

4-{(E)-2-[(2S)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-7-yl]vinyl}-1,2-benzenediol [ACD/IUPAC Name]

4-{(E)-2-[(2S)-5-Hydroxy-2-méthyl-2-(4-méthyl-3-pentén-1-yl)-2H-chromén-7-yl]vinyl}-1,2-benzènediol [French] [ACD/IUPAC Name]

4-{(E)-2-[(2S)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-7-yl]vinyl}-1,2-benzoldiol [German] [ACD/IUPAC Name]

1,2-benzenediol, 4-[(E)-2-[5-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-7-yl]ethenyl]-

4-{(E)-2-[5-Hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-7-yl]vinyl}benzene-1,2-diol

4-{2-[5-Hydroxy-2-methyl-2(4-methyl-pent-3-enyl)-2H-chromen-7-yl]-vinyl}-benzene-1,2-diol

pawhuskin B

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	569.5±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	88.6±3.0 kJ/mol
Flash Point:	298.2±30.1 °C
Index of Refraction:	1.652
Molar Refractivity:	115.0±0.3 cm³
#H bond acceptors:	4
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	7.81
ACD/LogD (pH 5.5):	6.49
ACD/BCF (pH 5.5):	49945.39
ACD/KOC (pH 5.5):	80301.94
ACD/LogD (pH 7.4):	6.47
ACD/BCF (pH 7.4):	48722.75
ACD/KOC (pH 7.4):	78336.18
Polar Surface Area:	70 Å²
Polarizability:	45.6±0.5 10^-24cm³
Surface Tension:	55.8±3.0 dyne/cm
Molar Volume:	314.5±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  0.01527
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024385 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.7079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1095
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 22.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  3.96E+009 
   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 = 406.0377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 413.6377 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.966 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.618 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    57.699997 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    70.299995 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    28.600 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    23.474 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.067E+007
      Log Koc:  7.028 

 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 = 4.751 (BCF = 5.632e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.862E+013  hours   (2.859E+012 days)
    Half-Life from Model Lake : 7.485E+014  hours   (3.119E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       1.11e-006       0.272        1000       
   Water     1.77            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 4e+003 hr

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4-{(E)-2-[(2S)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-chromen-7-yl]vinyl}-1,2-benzenediol

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