ChemSpider 2D Image | crotmarine | C20H20O4

crotmarine

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID160983

More details:

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

2H-1-Benzopyran-7-ol, 3-[2,3-dihydro-6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-3,4-dihydro- [ACD/Index Name]
3-(6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)-7-chromanol [ACD/IUPAC Name]
3-(6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)-7-chromanol [German] [ACD/IUPAC Name]
3-(6-Hydroxy-2-isopropényl-2,3-dihydro-1-benzofuran-5-yl)-7-chromanol [French] [ACD/IUPAC Name]
crotmarine
3-(6-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydrobenzofuran-5-yl)chroman-7-ol
3-(6-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol
3-(6-HYDROXY-2-PROP-1-EN-2-YL-2,3-DIHYDROBENZOFURAN-5-YL)CHROMAN-7-OL
92662-85-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 688.97
ACD/KOC (pH 5.5): 3742.60
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 684.00
ACD/KOC (pH 7.4): 3715.61
Polar Surface Area: 59 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 254.0±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 6.69E-009 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):  0.6618
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2783 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 :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.901E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2526
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  8.92E-007 Pa (6.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.3753 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.664 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.859E+005
      Log Koc:  5.456 

 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 = 3.542 (BCF = 3484)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.855E+010  hours   (4.106E+009 days)
    Half-Life from Model Lake : 1.075E+012  hours   (4.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       9.17e-006       0.886        1000       
   Water     5.4             900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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