ChemSpider 2D Image | N-cycloheptyl-2-[(6-nitro-1H-benzimidazol-2-yl)thio]acetamide | C16H20N4O3S

N-cycloheptyl-2-[(6-nitro-1H-benzimidazol-2-yl)thio]acetamide

  • Molecular FormulaC16H20N4O3S
  • Average mass348.420 Da
  • Monoisotopic mass348.125610 Da
  • ChemSpider ID844847

More details:

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

Acetamide, N-cycloheptyl-2-[(5-nitro-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
N-Cycloheptyl-2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Cycloheptyl-2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-cycloheptyl-2-[(6-nitro-1H-benzimidazol-2-yl)thio]acetamide
713098-28-3 [RN]
AC1LJI1H
AGN-PC-0JYTFN
CHEMBL1340706
HMS2513I17
More...

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

MLS000579620 [DBID]
SMR000199058 [DBID]
ZINC00616227 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 93.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.49
    ACD/KOC (pH 5.5): 1900.33
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 252.73
    ACD/KOC (pH 7.4): 1795.52
    Polar Surface Area: 129 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 255.6±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-011 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):  3.057
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -14.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4868
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2054  (months      )
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1805
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8868
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  4.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9617 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3707
      Log Koc:  3.569 

 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 = 1.938 (BCF = 86.79)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+013  hours   (1.343E+012 days)
    Half-Life from Model Lake : 3.517E+014  hours   (1.465E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       2.25e-005       6.59         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement