ChemSpider 2D Image | UNII:5QCC8657KT | C17H16O8

UNII:5QCC8657KT

  • Molecular FormulaC17H16O8
  • Average mass348.304 Da
  • Monoisotopic mass348.084503 Da
  • ChemSpider ID171848

More details:

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

2H-Naphtho[2,3-b]pyran-5,10-dione, 4-(acetyloxy)-3,4-dihydro-3,6-dihydroxy-8-methoxy-2-methyl- [ACD/Index Name]
3,6-Dihydroxy-8-methoxy-2-methyl-5,10-dioxo-3,4,5,10-tetrahydro-2H-benzo[g]chromen-4-yl acetate [ACD/IUPAC Name]
3,6-Dihydroxy-8-methoxy-2-methyl-5,10-dioxo-3,4,5,10-tetrahydro-2H-benzo[g]chromen-4-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3,6-dihydroxy-8-méthoxy-2-méthyl-5,10-dioxo-3,4,5,10-tétrahydro-2H-benzo[g]chromén-4-yle [French] [ACD/IUPAC Name]
UNII:5QCC8657KT
2H-Naphtho(2,3-b)pyran-5,10-dione, 3,4-dihydro-4-(acetyloxy)-3,6-dihydroxy-8-methoxy-2-methyl-
2H-Naphtho(2,3-b)pyran-5,10-dione, 4-(acetyloxy)-3,4-dihydro-3,6-dihydroxy-8-methoxy-2-methyl-
5-18-05-00435 [Beilstein]
73341-70-5 [RN]
Gunacin

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

BRN 1332129 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 220.4±23.6 °C
Index of Refraction: 1.626
Molar Refractivity: 81.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 22.43
ACD/KOC (pH 5.5): 308.83
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 25.78
Polar Surface Area: 119 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 230.4±5.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  2.391e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6517e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -16.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.8891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7322
   Biowin6 (MITI Non-Linear Model):   0.3104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0472
 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):  1.29E-008 Pa (9.68E-011 mm Hg)
  Log Koa (Koawin est  ): 16.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  2.25E+004 
   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 = 188.7106 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+015  hours   (4.295E+013 days)
    Half-Life from Model Lake : 1.125E+016  hours   (4.686E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.88e-007       1.06         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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