ChemSpider 2D Image | N-(2-Furylmethyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide | C17H15N5O2S

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

  • Molecular FormulaC17H15N5O2S
  • Average mass353.398 Da
  • Monoisotopic mass353.094635 Da
  • ChemSpider ID4916720

More details:

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

Acetamide, N-(2-furanylmethyl)-2-[(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]- [ACD/Index Name]
N-(2-Furylmethyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-[(5-méthyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2-furylmethyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide
N-Furan-2-ylmethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide

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

AG-205/36981095 [DBID]
BIM-0049683.P001 [DBID]
CBMicro_049806 [DBID]
EU-0070824 [DBID]
ZINC02776309 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.92
ACD/KOC (pH 5.5): 376.97
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.97
ACD/KOC (pH 7.4): 377.71
Polar Surface Area: 111 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 239.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  29.82
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1257.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.822E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.6641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1609
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4607
 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):  8.95E-009 Pa (6.71E-011 mm Hg)
  Log Koa (Koawin est  ): 16.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  335 
       Octanol/air (Koa) model:  1.19E+004 
   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 = 315.5657 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.404 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.534E+006
      Log Koc:  6.186 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.876E+013  hours   (3.698E+012 days)
    Half-Life from Model Lake : 9.683E+014  hours   (4.035E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  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       3.46e-006       0.813        1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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