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Search term: MF = 'C_{23}H_{12}OS'
ChemSpider 2D Image | solvent orange 63 | C23H12OS

solvent orange 63

  • Molecular FormulaC23H12OS
  • Average mass336.406 Da
  • Monoisotopic mass336.060883 Da
  • ChemSpider ID76982

More details:

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

14H-ANTHRA(2,1,9-MNA)THIOXANTHEN-14-ONE
14H-Anthra[2,1,9-mna]thioxanthen-14-on [German] [ACD/IUPAC Name]
14H-Anthra[2,1,9-mna]thioxanthen-14-one [ACD/Index Name] [ACD/IUPAC Name]
14H-Anthra[2,1,9-mna]thioxanthén-14-one [French] [ACD/IUPAC Name]
16294-75-0 [RN]
240-385-4 [EINECS]
solvent orange 63
[16294-75-0] [RN]
54578-43-7 [RN]
56296-83-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 607.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 382.7±8.9 °C
Index of Refraction: 1.815
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95588.22
ACD/KOC (pH 5.5): 127806.40
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95588.22
ACD/KOC (pH 7.4): 127806.40
Polar Surface Area: 42 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 237.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-008 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):  0.09588
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.458E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -7.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.0979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0804
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6133
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  3.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.2894 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.713 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705001 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.432E+005
      Log Koc:  5.536 

 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 = 2.871 (BCF = 742.8)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+006  hours   (4.603E+004 days)
    Half-Life from Model Lake : 1.205E+007  hours   (5.022E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0122          0.661        1000       
   Water     5.36            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  51.9            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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