ChemSpider 2D Image | MFCD09865754 | C12H10S

MFCD09865754

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID119803

More details:

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

1,3-Dihydro-2-thiaphenalene
1H,3H-Benzo[de]isothiochromen [German] [ACD/IUPAC Name]
1H,3H-Benzo[de]isothiochromene [ACD/IUPAC Name]
1H,3H-Benzo[de]isothiochromène [French] [ACD/IUPAC Name]
1H,3H-Naphtho(1,8-cd)thiopyran
1H,3H-Naphtho[1,8-cd]thiopyran [ACD/Index Name]
MFCD09865754
1-PHENYL-1,3,8-TRIAZASPIRO[4.5]DECAN-4-ONE [ACD/IUPAC Name]
203-85-0 [RN]
20804-27-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC135350 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 181.3±21.5 °C
Index of Refraction: 1.716
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1477.16
ACD/KOC (pH 5.5): 6460.61
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1477.16
ACD/KOC (pH 7.4): 6460.61
Polar Surface Area: 25 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 152.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000192  (Modified Grain method)
    Subcooled liquid VP: 0.000857 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):  2.514
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -4.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0959
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1152
     BioHC Half-Life (days)     : 130.3893

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.114 Pa (0.000857 mm Hg)
  Log Koa (Koawin est  ): 7.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  1.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000947 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6608 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.185 (BCF = 153.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      353.4  hours   (14.73 days)
    Half-Life from Model Lake :       3970  hours   (165.4 days)

 Removal In Wastewater Treatment:
    Total removal:              20.17  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.83  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           3.14         1000       
   Water     24.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.8             3.24e+003    0          
     Persistence Time: 469 hr

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