ChemSpider 2D Image | MFCD00984889 | C9H11N3S

MFCD00984889

  • Molecular FormulaC9H11N3S
  • Average mass193.269 Da
  • Monoisotopic mass193.067368 Da
  • ChemSpider ID22742

More details:

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

17124-80-0 [RN]
2-(1 h-benzoimidazol-2-ylsulfanyl)-ethylamine
2-(1H-1,3-benzodiazol-2-ylsulfanyl)ethan-1-amine
2-(1H-Benzimidazol-2-ylsulfanyl)ethanamin [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)ethanamine [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-(1H-benzimidazol-2-ylthio)- [ACD/Index Name]
MFCD00984889
[2-(1H-benzimidazol-2-ylthio)ethyl]amine
2-((1H-benzo[d]imidazol-2-yl)thio)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02937058 [DBID]
Enamine_000329 [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: 401.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.3±29.3 °C
Index of Refraction: 1.700
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.18
Polar Surface Area: 80 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 147.3±5.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  3.091e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.7981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3022
   Biowin6 (MITI Non-Linear Model):   0.1193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6836
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.6448 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  863.6
      Log Koc:  2.936 

 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 = 0.376 (BCF = 2.375)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.575E+008  hours   (2.323E+007 days)
    Half-Life from Model Lake : 6.082E+009  hours   (2.534E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.31e-005       1.07         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 642 hr

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