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Search term: MF = 'C_{10}H_{9}BrN_{4}OS'
ChemSpider 2D Image | Acetamide, N-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylthio)- | C10H9BrN4OS

Acetamide, N-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylthio)-

  • Molecular FormulaC10H9BrN4OS
  • Average mass313.174 Da
  • Monoisotopic mass311.968048 Da
  • ChemSpider ID520565

More details:

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

Acetamide, N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylthio)- [ACD/Index Name]
Acetamide, N-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylthio)-
N-(4-Bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
N-(4-Bromphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
2-(4H-1,2,4-triazol-3-ylthio)-N-(4-bromophenyl)acetamide
24706-78-3 [RN]
c10h9brn4os
N-(4-Bromo-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
More...

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

A2678/0114101 [DBID]
BIM-0013933.P001 [DBID]
CBMicro_013799 [DBID]
EU-0019448 [DBID]
ZINC00090998 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.42
ACD/KOC (pH 5.5): 410.41
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.41
ACD/KOC (pH 7.4): 384.12
Polar Surface Area: 96 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 84.4±5.0 dyne/cm
Molar Volume: 180.5±5.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-008 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):  499.5
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3392.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.318E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -13.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6983
   Biowin2 (Non-Linear Model)     :   0.3953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1644
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1830
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6674 E-12 cm3/molecule-sec
      Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2601
      Log Koc:  3.415 

 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 = 0.484 (BCF = 3.049)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.954E+011  hours   (2.897E+010 days)
    Half-Life from Model Lake : 7.586E+012  hours   (3.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.72e-007       26.5         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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