ChemSpider 2D Image | [4-(2-Methyl-2-propanyl)phenyl](1-pyrrolidinyl)methanethione | C15H21NS

[4-(2-Methyl-2-propanyl)phenyl](1-pyrrolidinyl)methanethione

  • Molecular FormulaC15H21NS
  • Average mass247.399 Da
  • Monoisotopic mass247.139465 Da
  • ChemSpider ID16784777

More details:

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

[4-(2-Methyl-2-propanyl)phenyl](1-pyrrolidinyl)methanethione [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl](1-pyrrolidinyl)méthanethione [French] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl](1-pyrrolidinyl)methanthion [German] [ACD/IUPAC Name]
Methanethione, [4-(1,1-dimethylethyl)phenyl]-1-pyrrolidinyl- [ACD/Index Name]
(4-tert-butylphenyl)(pyrrolidin-1-yl)methanethione
(4-tert-butylphenyl)-pyrrolidin-1-ylmethanethione
(4-tert-Butyl-phenyl)-pyrrolidin-1-yl-methanethione
1-(4-TERT-BUTYLBENZENECARBOTHIOYL)PYRROLIDINE
1-(4-tert-butylbenzothioyl)pyrrolidine
75813-85-3 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 335.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 157.0±25.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 611.36
    ACD/KOC (pH 5.5): 3435.76
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 611.41
    ACD/KOC (pH 7.4): 3436.03
    Polar Surface Area: 35 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 231.3±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  10.35
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -3.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.1363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1665
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 8.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1396 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3305
      Log Koc:  3.519 

 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 = 3.251 (BCF = 1781)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.6  hours   (10.19 days)
    Half-Life from Model Lake :       2800  hours   (116.7 days)

 Removal In Wastewater Treatment:
    Total removal:              81.43  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.70  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0915          2.94         1000       
   Water     10.5            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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