ChemSpider 2D Image | Tinabinol | C23H34O2S

Tinabinol

  • Molecular FormulaC23H34O2S
  • Average mass374.580 Da
  • Monoisotopic mass374.227936 Da
  • ChemSpider ID58905

More details:






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

1,2,3,5-Tetrahydro-5,5-dimethyl-8-(1,2-dimethylheptyl)thiopyrano[2,3-c][1]benzopyran-10-ol
5,5-Dimethyl-8-(3-methyl-2-octanyl)-1,2,3,5-tetrahydrothiopyrano[2,3-c]chromen-10-ol [ACD/IUPAC Name]
5,5-Dimethyl-8-(3-methyl-2-octanyl)-1,2,3,5-tetrahydrothiopyrano[2,3-c]chromen-10-ol [German] [ACD/IUPAC Name]
5,5-Diméthyl-8-(3-méthyl-2-octanyl)-1,2,3,5-tétrahydrothiopyrano[2,3-c]chromén-10-ol [French] [ACD/IUPAC Name]
5,5-Dimethyl-8-(3-methyloctan-2-yl)-1,2,3,5-tetrahydrothiopyrano[2,3-c]chromen-10-ol
50708-95-7 [RN]
5309
Thiopyrano[2,3-c][1]benzopyran-10-ol, 8-(1,2-dimethylheptyl)-1,2,3,5-tetrahydro-5,5-dimethyl- [ACD/Index Name]
tinabinol [French] [INN]
tinabinol [Spanish] [INN]
More...

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

455Y914AKK [DBID]
UNII:455Y914AKK [DBID]
BRN 1326547 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 261.0±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.93
ACD/LogD (pH 5.5): 8.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1360511.75
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1352972.63
Polar Surface Area: 55 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 341.1±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  0.0008565
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.560E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -6.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7961
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1397
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6492
 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):  8.39E-006 Pa (6.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.3775 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.240 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.131E+006
      Log Koc:  6.329 

 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 = 2.706 (BCF = 507.6)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+005  hours   (8679 days)
    Half-Life from Model Lake : 2.273E+006  hours   (9.469E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0067          0.453        1000       
   Water     1.9             900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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