ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide | C17H17N5OS

N-(3,4-Dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide

  • Molecular FormulaC17H17N5OS
  • Average mass339.415 Da
  • Monoisotopic mass339.115387 Da
  • ChemSpider ID622395

More details:

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

Acetamide, N-(3,4-dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(3,4-dimethylphenyl)-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide
N-(3,4-Dimethyl-phenyl)-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
N-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
N-(3,4-dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetamide

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

ZINC00107348 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.64
ACD/KOC (pH 5.5): 876.28
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.64
ACD/KOC (pH 7.4): 876.30
Polar Surface Area: 98 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 260.4±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.99E-009 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):  36.45
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -15.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0335
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9946
 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):  2.65E-007 Pa (1.99E-009 mm Hg)
  Log Koa (Koawin est  ): 18.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  4.45E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5036 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.658E+005
      Log Koc:  5.220 

 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 = 1.368 (BCF = 23.36)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+014  hours   (6.799E+012 days)
    Half-Life from Model Lake :  1.78E+015  hours   (7.418E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       3.65e-008       5.19         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement