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Search term: FZFGHBFTQNIGDS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00030537 | C11H14N2S

MFCD00030537

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID697082

More details:

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

18792-49-9 [RN]
1-Pyrrolidinecarbothioamide, N-phenyl- [ACD/Index Name]
MFCD00030537
N-Phenyl-1-pyrrolidincarbothioamid [German] [ACD/IUPAC Name]
N-Phenyl-1-pyrrolidinecarbothioamide [ACD/IUPAC Name]
N-Phényl-1-pyrrolidinecarbothioamide [French] [ACD/IUPAC Name]
N-phenyl-1-pyrrolidinecarbothioamide|1-(N-PHENYLTHIOCARBAMOYL)PYRROLIDINE
N-phenylpyrrolidine-1-carbothioamide
(phenylamino)pyrrolidinylmethane-1-thione
1-(N-PHENYLTHIOCARBAMOYL)PYRROLIDINE
More...

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

NSC124002 [DBID]
ZINC00301561 [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: 308.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.6±23.2 °C
    Index of Refraction: 1.683
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.17
    ACD/KOC (pH 5.5): 183.13
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.17
    ACD/KOC (pH 7.4): 183.13
    Polar Surface Area: 47 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 166.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000504 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):  3039
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.673E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -4.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9876
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3450
   Biowin6 (MITI Non-Linear Model):   0.2694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4708
 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):  0.0672 Pa (0.000504 mm Hg)
  Log Koa (Koawin est  ): 7.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  5.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00356 
       Octanol/air (Koa) model:  0.000465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1422 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.8
      Log Koc:  2.146 

 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 = 1.224 (BCF = 16.75)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2581  hours   (107.5 days)
    Half-Life from Model Lake : 2.828E+004  hours   (1178 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           2.07         1000       
   Water     23.2            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 943 hr

    Click to predict properties on the Chemicalize site


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