ChemSpider 2D Image | N-Cyclohexyl-2-[(8-ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide | C20H25N5O2S

N-Cyclohexyl-2-[(8-ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID2467643

More details:

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

603947-79-1 [RN]
Acetamide, N-cyclohexyl-2-[(8-ethoxy-5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]- [ACD/Index Name]
N-Cyclohexyl-2-[(8-ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[(8-ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[(8-éthoxy-5-méthyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
ACETAMIDE,N-CYCLOHEXYL-2-[(8-ETHOXY-5-METHYL-5H-1,2,4-TRIAZINO[5,6-B]INDOL-3-YL)THIO]-
N-CYCLOHEXYL-2-({8-ETHOXY-5-METHYL-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YL}SULFANYL)ACETAMIDE
N-CYCLOHEXYL-2-({8-ETHOXY-5-METHYL-5H-[1,2,4]TRIAZINO[5,6-B]INDOL-3-YL}SULFANYL)ACETAMIDE

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

ASN 06019063 [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: 1.697
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.19
ACD/KOC (pH 5.5): 1357.39
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.55
ACD/KOC (pH 7.4): 1360.32
Polar Surface Area: 107 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 286.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 8.38E-012 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):  0.4847
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -15.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.9068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2040  (months      )
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5078
 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):  1.12E-009 Pa (8.38E-012 mm Hg)
  Log Koa (Koawin est  ): 18.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+003 
       Octanol/air (Koa) model:  3.85E+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 = 236.3721 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 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    :  4.038E+005
      Log Koc:  5.606 

 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 = 1.729 (BCF = 53.54)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+013  hours   (2.216E+012 days)
    Half-Life from Model Lake : 5.803E+014  hours   (2.418E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.26e-005       1.09         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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