ChemSpider 2D Image | 2-(2-Bromo-4-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide | C13H14BrN3O3S

2-(2-Bromo-4-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

  • Molecular FormulaC13H14BrN3O3S
  • Average mass372.238 Da
  • Monoisotopic mass370.993927 Da
  • ChemSpider ID1009105

More details:

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

2-(2-Brom-4-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide [ACD/IUPAC Name]
2-(2-Bromo-4-méthylphénoxy)-N-[5-(méthoxyméthyl)-1,3,4-thiadiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-bromo-4-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
2-(2-bromo-4-methylphenoxy)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]acetam ide
2-(2-bromo-4-methylphenoxy)-N-[5-(methoxymethyl)(1,3,4-thiadiazol-2-yl)]acetamide
667903-31-3 [RN]
AGN-PC-0K1UYT
AKOS002248444
MCULE-5412138112
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42086211 [DBID]
ZINC00959320 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.92
    ACD/KOC (pH 5.5): 891.80
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 87.68
    ACD/KOC (pH 7.4): 841.59
    Polar Surface Area: 102 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 238.5±3.0 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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-011  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  60.3
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1298.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.1338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0447  (months      )
   Biowin4 (Primary Survey Model) :   3.3615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1551
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5300
 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):  9.73E-007 Pa (7.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  3.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1915 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.3
      Log Koc:  1.522 

 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 = 0.992 (BCF = 9.817)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+012  hours   (1.513E+011 days)
    Half-Life from Model Lake : 3.962E+013  hours   (1.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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-007       13.4         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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