ChemSpider 2D Image | MFCD03765071 | C25H23N7OS

MFCD03765071

  • Molecular FormulaC25H23N7OS
  • Average mass469.561 Da
  • Monoisotopic mass469.168488 Da
  • ChemSpider ID3027188

More details:

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

2-{[5-(1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-N-(2,6-DIMETHYLPHENYL)ACETAMIDE
2-{[5-(1H-Benzotriazol-1-ylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(1H-Benzotriazol-1-ylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[5-(1H-Benzotriazol-1-ylméthyl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
539811-13-7 [RN]
Acetamide, 2-[[5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
MFCD03765071
2-((5-((1H-Benzo[d][1,2,3]triazol-1-yl)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(2,6-dimethylphenyl)acetamide
2-([5-(1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N-(2,6-DIMETHYLPHENYL)ACETAMIDE
2-(5-Benzotriazol-1-ylmethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,6-dimethyl-phenyl)-acetamide
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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: 1.716
Molar Refractivity: 136.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1123.19
ACD/KOC (pH 5.5): 5309.80
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1123.51
ACD/KOC (pH 7.4): 5311.30
Polar Surface Area: 116 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 347.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-017  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1.937
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -19.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.8793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9796  (months      )
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3829
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3837
 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):  1.4E-011 Pa (1.05E-013 mm Hg)
  Log Koa (Koawin est  ): 22.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+005 
       Octanol/air (Koa) model:  1.32E+010 
   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 =  29.8159 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.305 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    :  7.248E+007
      Log Koc:  7.860 

 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 = 1.790 (BCF = 61.73)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+018  hours   (6.821E+016 days)
    Half-Life from Model Lake : 1.786E+019  hours   (7.441E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       7.81e-008       8.61         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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