ChemSpider 2D Image | 2-[(1H-Benzimidazol-2-ylsulfinyl)methyl]-N,N-dimethylaniline | C16H17N3OS

2-[(1H-Benzimidazol-2-ylsulfinyl)methyl]-N,N-dimethylaniline

  • Molecular FormulaC16H17N3OS
  • Average mass299.391 Da
  • Monoisotopic mass299.109222 Da
  • ChemSpider ID106455

More details:

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

100924-68-3 [RN]
2-[(1H-Benzimidazol-2-ylsulfinyl)methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylsulfinyl)methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylsulfinyl)méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylsulfinyl)methyl]-N,N-dimethylbenzenamine
Benzenamine, 2-[(1H-benzimidazol-2-ylsulfinyl)methyl]-N,N-dimethyl- [ACD/Index Name]
[2-(1H-Benzoimidazole-2-sulfinylmethyl)-phenyl]-dimethyl-amine
2-((1H-Benzimidazol-2-ylsulfinyl)methyl)-N,N-dimethylbenzenamine
2-((1H-BENZO[D]IMIDAZOL-2-YLSULFINYL)METHYL)-N,N-DIMETHYLANILINE
2-((2-dimethylaminobenzyl)sulfinyl)benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 6523178 [DBID]
NC 1300 [DBID]
NC-1300 [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: 554.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.1±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 43.15
ACD/KOC (pH 5.5): 498.62
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.15
ACD/KOC (pH 7.4): 556.41
Polar Surface Area: 68 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 222.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.98E-009 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):  12.52
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9312.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.821E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3998
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2525
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1687
 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):  3.97E-007 Pa (2.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55 
       Octanol/air (Koa) model:  2.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.5115 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.751 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1345
      Log Koc:  3.129 

 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 = 2.000 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+012  hours   (4.88E+010 days)
    Half-Life from Model Lake : 1.278E+013  hours   (5.323E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       2.91e-006       0.925        1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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