ChemSpider 2D Image | Methyl 1H-pyrrole-1-carbodithioate | C6H7NS2

Methyl 1H-pyrrole-1-carbodithioate

  • Molecular FormulaC6H7NS2
  • Average mass157.257 Da
  • Monoisotopic mass157.001984 Da
  • ChemSpider ID1765303

More details:

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

1H-Pyrrole-1-carbodithioate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrole-1-carbodithioic acid, methyl ester [ACD/Index Name]
Methyl 1H-pyrrole-1-carbodithioate [ACD/IUPAC Name]
Methyl-1H-pyrrol-1-carbodithioat [German] [ACD/IUPAC Name]

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

Enamine_003506 [DBID]
ZINC03246019 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 250.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.2±22.6 °C
Index of Refraction: 1.615
Molar Refractivity: 46.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.40
ACD/KOC (pH 5.5): 575.70
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.40
ACD/KOC (pH 7.4): 575.70
Polar Surface Area: 62 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 133.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  5238
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.424E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.6848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2776
   Biowin6 (MITI Non-Linear Model):   0.1804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 5.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  9.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  7.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7608 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.97
      Log Koc:  1.832 

 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 = 0.318 (BCF = 2.078)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      557.5  hours   (23.23 days)
    Half-Life from Model Lake :       6187  hours   (257.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           2.28         1000       
   Water     40.9            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 366 hr

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