ChemSpider 2D Image | picartamide | C11H14N2S2

picartamide

  • Molecular FormulaC11H14N2S2
  • Average mass238.372 Da
  • Monoisotopic mass238.059845 Da
  • ChemSpider ID2298560

More details:

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

(±)-Tetrahydro-N-methyl-2-(2-pyridyl)thio-2-thiophenecarboxamide
278-531-4 [EINECS]
2-Thiophenecarbothioamide, tetrahydro-N-methyl-2-(2-pyridinyl)- [ACD/Index Name]
76732-75-7 [RN]
7JZ930H2M6
N-Methyl-2-(2-pyridinyl)tetrahydro-2-thiophencarbothioamid [German] [ACD/IUPAC Name]
N-Methyl-2-(2-pyridinyl)tetrahydro-2-thiophenecarbothioamide [ACD/IUPAC Name]
N-Méthyl-2-(2-pyridinyl)tétrahydro-2-thiophènecarbothioamide [French] [ACD/IUPAC Name]
N-methyl-2-(pyridin-2-yl)tetrahydrothiophene-2-carbimidothioic acid
picartamide [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5295 [DBID]
RP 40749 [DBID]
RP-40749 [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: 390.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.8±30.7 °C
Index of Refraction: 1.639
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.70
ACD/KOC (pH 5.5): 395.18
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.07
ACD/KOC (pH 7.4): 425.71
Polar Surface Area: 82 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 192.0±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  3821
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.2600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1919  (months      )
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2562
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2463
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 10.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3236 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1893
      Log Koc:  3.277 

 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 = 0.072 (BCF = 1.179)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.29E+007  hours   (3.037E+006 days)
    Half-Life from Model Lake : 7.953E+008  hours   (3.314E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000132        3.45         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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