ChemSpider 2D Image | YM298198 | C18H22N4OS

YM298198

  • Molecular FormulaC18H22N4OS
  • Average mass342.458 Da
  • Monoisotopic mass342.151428 Da
  • ChemSpider ID7995181

More details:

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

6-Amino-N-cyclohexyl-N,3-dimethyl[1,3]thiazolo[3,2-a]benzimidazol-2-carboxamid [German] [ACD/IUPAC Name]
6-Amino-N-cyclohexyl-N,3-dimethyl[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide [ACD/IUPAC Name]
6-Amino-N-cyclohexyl-N,3-diméthyl[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide [French] [ACD/IUPAC Name]
6-amino-N-cyclohexyl-N,3-dimethylthiazolo(3,2-a)benzimidazole-2-carboxamide
Thiazolo[3,2-a]benzimidazole-2-carboxamide, 6-amino-N-cyclohexyl-N,3-dimethyl- [ACD/Index Name]
YM298198
[3H]YM298198
[3H]-YM298198
[³H]YM298198
11-amino-N-cyclohexyl-N,3-dimethyl-5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),3,6,8,10-pentaene-4-carboxamide
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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: 1.731
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.89
ACD/KOC (pH 5.5): 500.92
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.90
ACD/KOC (pH 7.4): 513.01
Polar Surface Area: 92 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 241.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 4.01E-010 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):  0.6769
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -16.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6156
   Biowin2 (Non-Linear Model)     :   0.3792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1784  (months      )
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1601
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3079
 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):  5.35E-008 Pa (4.01E-010 mm Hg)
  Log Koa (Koawin est  ): 19.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.1 
       Octanol/air (Koa) model:  8.77E+006 
   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 = 113.8878 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 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    :  4551
      Log Koc:  3.658 

 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 = 1.912 (BCF = 81.66)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.449E+014  hours   (2.687E+013 days)
    Half-Life from Model Lake : 7.036E+015  hours   (2.931E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.99e-008       2.25         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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