ChemSpider 2D Image | [1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl](4-morpholinyl)methanethione | C19H24N2OS

[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl](4-morpholinyl)methanethione

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID1712268

More details:

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

[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl](4-morpholinyl)methanethione [ACD/IUPAC Name]
[1-(3,5-Diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl](4-morpholinyl)méthanethione [French] [ACD/IUPAC Name]
[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl](4-morpholinyl)methanthion [German] [ACD/IUPAC Name]
[1-(3,5-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-morpholin-4-yl-methanethione
Methanethione, [1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-4-morpholinyl- [ACD/Index Name]
[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl](morpholin-4-yl)methanethione
4-{[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonothioyl}morpholine

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

BAS 03548997 [DBID]
MLS000567575 [DBID]
SMR000178043 [DBID]
ZINC02992783 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.7±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 98.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 910.42
ACD/KOC (pH 5.5): 4568.99
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 910.46
ACD/KOC (pH 7.4): 4569.19
Polar Surface Area: 49 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 286.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  6.714
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6726
   Biowin2 (Non-Linear Model)     :   0.4787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1110  (months      )
   Biowin4 (Primary Survey Model) :   3.2954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3379
 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):  6.97E-005 Pa (5.23E-007 mm Hg)
  Log Koa (Koawin est  ): 16.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  3.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.3630 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.560 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6967
      Log Koc:  3.843 

 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 = 2.999 (BCF = 997)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.993E+009  hours   (3.747E+008 days)
    Half-Life from Model Lake :  9.81E+010  hours   (4.088E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.53e-006       0.752        1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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