ChemSpider 2D Image | Methyl ({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)(phenyl)acetate | C23H23N5O3S

Methyl ({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)(phenyl)acetate

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID2253102

More details:

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

({2-[(5-Méthyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)(phényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-[(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]-1-oxobutyl]amino]-, methyl ester [ACD/Index Name]
Methyl ({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)(phenyl)acetate [ACD/IUPAC Name]
Methyl-({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)(phenyl)acetat [German] [ACD/IUPAC Name]
methyl ({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanoyl}amino)(phenyl)acetate

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

BAS 09646772 [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: 1.678
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 579.27
ACD/KOC (pH 5.5): 3303.77
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 580.46
ACD/KOC (pH 7.4): 3310.57
Polar Surface Area: 124 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 331.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-016  (Modified Grain method)
    Subcooled liquid VP: 5.61E-013 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):  1.047
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -16.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0460
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0907
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5461
 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):  7.48E-011 Pa (5.61E-013 mm Hg)
  Log Koa (Koawin est  ): 18.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E+004 
       Octanol/air (Koa) model:  1.45E+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 = 230.7144 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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    :  4.323E+006
      Log Koc:  6.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.145 (BCF = 13.96)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+015  hours   (4.973E+013 days)
    Half-Life from Model Lake : 1.302E+016  hours   (5.425E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       3.1e-005        1.11         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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