ChemSpider 2D Image | 2-[2-(1H-Benzimidazol-2-yl)ethyl]-N-ethylhydrazinecarbothioamide | C12H17N5S

2-[2-(1H-Benzimidazol-2-yl)ethyl]-N-ethylhydrazinecarbothioamide

  • Molecular FormulaC12H17N5S
  • Average mass263.362 Da
  • Monoisotopic mass263.120453 Da
  • ChemSpider ID2322032

More details:

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

2-[2-(1H-Benzimidazol-2-yl)ethyl]-N-ethylhydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[2-(1H-Benzimidazol-2-yl)ethyl]-N-ethylhydrazinecarbothioamide [ACD/IUPAC Name]
2-[2-(1H-Benzimidazol-2-yl)éthyl]-N-éthylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl- [ACD/Index Name]
1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-ethylthiourea
1-{[2-(1H-1,3-BENZODIAZOL-2-YL)ETHYL]AMINO}-3-ETHYLTHIOUREA
2-(2-(1H-Benzimidazol-2-yl)ethyl)-N-ethylhydrazinecarbothioamide
2-(2-(1H-Benzo[d]imidazol-2-yl)ethyl)-N-ethylhydrazinecarbothioamide
78772-50-6 [RN]
Hydrazinecarbothioamide, 2-(2-(1H-benzimidazol-2-yl)ethyl)-N-ethyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.2±29.3 °C
Index of Refraction: 1.671
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 39.51
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.09
Polar Surface Area: 97 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 208.9±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-010  (Modified Grain method)
    Subcooled liquid VP: 3.46E-008 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):  3.936e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -11.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8870
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2413
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2629
 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):  4.61E-006 Pa (3.46E-008 mm Hg)
  Log Koa (Koawin est  ): 12.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.1409 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.744 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  965.4
      Log Koc:  2.985 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+010  hours   (1.285E+009 days)
    Half-Life from Model Lake : 3.365E+011  hours   (1.402E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.49e-005       0.858        1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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