ChemSpider 2D Image | scytalone | C10H10O4

scytalone

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID142729

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3,6,8-Trihydroxy-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(3R)-3,6,8-Trihydroxy-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(3R)-3,6,8-Trihydroxy-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
1(2H)-Naphthalenone, 3,4-dihydro-3,6,8-trihydroxy-, (3R)- [ACD/Index Name]
49598-85-8 [RN]
scytalone
(3R)-3,4-DIHYDRO-3,6,8-TRIHYDROXY-1(2H)-NAPHTHALENONE
(3R)-3,6,8-TRIHYDROXY-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE
(R)-3,6,8-Trihydroxy-3,4-dihydronaphthalen-1(2H)-one
1(2H)-Naphthalenone, 3,4-dihydro-3,6,8-trihydroxy-, (S)-
More...

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

1MQ5L1414D [DBID]
UNII:1MQ5L1414D [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 476.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 256.2±22.2 °C
Index of Refraction: 1.692
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 152.66
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.08
ACD/KOC (pH 7.4): 98.01
Polar Surface Area: 78 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 83.9±3.0 dyne/cm
Molar Volume: 126.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-008  (Modified Grain method)
    Subcooled liquid VP: 8.1E-007 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):  1.025e+005
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-015  atm-m3/mole
   Group Method:   6.00E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -12.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1069
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5347
   Biowin6 (MITI Non-Linear Model):   0.4892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000108 Pa (8.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.0021 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.53
      Log Koc:  1.353 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+011  hours   (1.076E+010 days)
    Half-Life from Model Lake : 2.817E+012  hours   (1.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.58e-007       1.09         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

Click to predict properties on the Chemicalize site


Advertisement