ChemSpider 2D Image | 3-(3,5-Dimethoxyphenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione | C17H22N2O2S

3-(3,5-Dimethoxyphenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione

  • Molecular FormulaC17H22N2O2S
  • Average mass318.434 Da
  • Monoisotopic mass318.140198 Da
  • ChemSpider ID17316952

More details:

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

1,4-Diazaspiro[4.5]dec-3-ene-2-thione, 3-(3,5-dimethoxyphenyl)-8-methyl- [ACD/Index Name]
3-(3,5-Dimethoxyphenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-en-2-thion [German] [ACD/IUPAC Name]
3-(3,5-Dimethoxyphenyl)-8-methyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione [ACD/IUPAC Name]
3-(3,5-Diméthoxyphényl)-8-méthyl-1,4-diazaspiro[4.5]déc-3-ène-2-thione [French] [ACD/IUPAC Name]
[899936-44-8] [RN]
3-(3,5-Dimethoxy-phenyl)-8-methyl-1,4-diaza-spiro[4.5]dec-3-ene-2-thione
899936-44-8 [RN]
BS-5727
MFCD14735839

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 639.41
ACD/KOC (pH 5.5): 3539.03
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 644.86
ACD/KOC (pH 7.4): 3569.22
Polar Surface Area: 75 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 254.6±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.04104
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1129  (months      )
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6756
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  0.175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.4137 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.167 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1057
      Log Koc:  3.024 

 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 = 4.140 (BCF = 1.379e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+004  hours   (652.7 days)
    Half-Life from Model Lake :  1.71E+005  hours   (7127 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.0102          0.939        1000       
   Water     2.27            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

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