ChemSpider 2D Image | Neobyakangelicol | C17H16O6

Neobyakangelicol

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID535439

More details:






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

35214-82-5 [RN]
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2-hydroxy-3-methyl-3-buten-1-yl)oxy]-4-methoxy- [ACD/Index Name]
9-(2-Hydroxy-3-methyl-3-butenyloxy)-4-methoxyfuro(3,2-g)chromen-7-one
9-[(2-Hydroxy-3-methyl-3-buten-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-[(2-Hydroxy-3-methyl-3-buten-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-[(2-Hydroxy-3-méthyl-3-butén-1-yl)oxy]-4-méthoxy-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
9-[(2-Hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one
Neobyakangelicol
[35214-82-5]
9-[(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)OXY]-4-METHOXY-7H-FURO[3,2-G]CHROMEN-7-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 527.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 273.0±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.51
ACD/KOC (pH 5.5): 509.70
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.51
ACD/KOC (pH 7.4): 509.70
Polar Surface Area: 78 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 240.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  205
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.537 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.685E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1937
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9040  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7072
   Biowin6 (MITI Non-Linear Model):   0.5530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7128
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 13.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  9.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1451 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   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    :  234.8
      Log Koc:  2.371 

 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 = 0.626 (BCF = 4.226)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+009  hours   (1.831E+008 days)
    Half-Life from Model Lake : 4.793E+010  hours   (1.997E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.00149         0.828        1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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