ChemSpider 2D Image | N-(3,5-Difluorophenyl)-2-pyridinecarbothioamide | C12H8F2N2S

N-(3,5-Difluorophenyl)-2-pyridinecarbothioamide

  • Molecular FormulaC12H8F2N2S
  • Average mass250.267 Da
  • Monoisotopic mass250.037628 Da
  • ChemSpider ID2338848

More details:

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

2-Pyridinecarbothioamide, N-(3,5-difluorophenyl)- [ACD/Index Name]
N-(3,5-Difluorophenyl)-2-pyridinecarbothioamide [ACD/IUPAC Name]
N-(3,5-Difluorophényl)-2-pyridinecarbothioamide [French] [ACD/IUPAC Name]
N-(3,5-Difluorophenyl)pyridine-2-carbothioamide
N-(3,5-Difluorphenyl)-2-pyridincarbothioamid [German] [ACD/IUPAC Name]
119284-05-8 [RN]
Pyridine-2-carbothioic acid (3,5-difluoro-phenyl)-amide

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

AY 31574 [DBID]
AY-31574 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.9±30.7 °C
Index of Refraction: 1.667
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.37
ACD/KOC (pH 5.5): 670.50
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.71
ACD/KOC (pH 7.4): 652.65
Polar Surface Area: 57 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 177.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  96.72
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4730.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.809E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9360
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5639  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2413
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 10.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7481 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.079 

 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 = 1.452 (BCF = 28.32)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+006  hours   (1.002E+005 days)
    Half-Life from Model Lake : 2.625E+007  hours   (1.094E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.000895        3.79         1000       
   Water     8.6             4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.145           3.89e+004    0          
     Persistence Time: 5.72e+003 hr

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