ChemSpider 2D Image | 3-(4-Methylphenyl)-8-(2-methyl-2-propanyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione | C19H26N2S

3-(4-Methylphenyl)-8-(2-methyl-2-propanyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

  • Molecular FormulaC19H26N2S
  • Average mass314.488 Da
  • Monoisotopic mass314.181671 Da
  • ChemSpider ID20241339

More details:

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

1,4-Diazaspiro[4.5]dec-3-ene-2-thione, 8-(1,1-dimethylethyl)-3-(4-methylphenyl)- [ACD/Index Name]
3-(4-Methylphenyl)-8-(2-methyl-2-propanyl)-1,4-diazaspiro[4.5]dec-3-en-2-thion [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-8-(2-methyl-2-propanyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione [ACD/IUPAC Name]
3-(4-Méthylphényl)-8-(2-méthyl-2-propanyl)-1,4-diazaspiro[4.5]déc-3-ène-2-thione [French] [ACD/IUPAC Name]
[899912-59-5] [RN]
899912-59-5 [RN]
8-tert-butyl-3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
8-tert-Butyl-3-p-tolyl-1,4-diaza-spiro[4.5]dec-3-ene-2-thione
BS-5663
MFCD14757617

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.9±26.8 °C
Index of Refraction: 1.608
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12187.94
ACD/KOC (pH 5.5): 28694.36
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13042.96
ACD/KOC (pH 7.4): 30707.34
Polar Surface Area: 56 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 278.3±7.0 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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-009  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  0.001393
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -2.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4948
   Biowin2 (Non-Linear Model)     :   0.1631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9509  (months      )
   Biowin4 (Primary Survey Model) :   3.2240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2053
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8331
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 10.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0067 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.488E+004
      Log Koc:  4.173 

 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 = 3.395 (BCF = 2482)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.91  hours
    Half-Life from Model Lake :      398.7  hours   (16.61 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0284          3.25         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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