ChemSpider 2D Image | MFCD01626011 | C12H11N3S2

MFCD01626011

  • Molecular FormulaC12H11N3S2
  • Average mass261.366 Da
  • Monoisotopic mass261.039429 Da
  • ChemSpider ID5892022

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Phenyl-2-(2-thienylmethylen)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-N-Phenyl-2-(2-thienylmethylene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-N-Phényl-2-(2-thiénylméthylène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
199187-74-1 [RN]
Hydrazinecarbothioamide, N-phenyl-2-(2-thienylmethylene)-, (2E)- [ACD/Index Name]
MFCD01626011
(2E)-N-phenyl-2-(thiophen-2-ylmethylidene)hydrazinecarbothioamide
1435-01-4 [RN]
1-PHENYL-3-[(E)-(THIOPHEN-2-YLMETHYLIDENE)AMINO]THIOUREA
1-PHENYL-3-[(E)-[(THIOPHEN-2-YL)METHYLIDENE]AMINO]THIOUREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05237136 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 398.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 195.0±25.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 507.35
    ACD/KOC (pH 5.5): 3006.49
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 506.55
    ACD/KOC (pH 7.4): 3001.78
    Polar Surface Area: 97 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 206.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-006 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):  6.904
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8578 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.416E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9614
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1172
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2440
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.00676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2076 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1522
      Log Koc:  3.183 

 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 = 2.430 (BCF = 269.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.28E+004  hours   (3867 days)
    Half-Life from Model Lake : 1.012E+006  hours   (4.219E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0407          1.97         1000       
   Water     13.8            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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