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Search term: MF = 'C_{15}H_{11}BrN_{2}O_{2}S'
ChemSpider 2D Image | N-(1,3-Benzothiazol-2-yl)-2-(4-bromophenoxy)acetamide | C15H11BrN2O2S

N-(1,3-Benzothiazol-2-yl)-2-(4-bromophenoxy)acetamide

  • Molecular FormulaC15H11BrN2O2S
  • Average mass363.229 Da
  • Monoisotopic mass361.972443 Da
  • ChemSpider ID898630

More details:

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

acetamide, N-[(2E)-2(3H)-benzothiazolylidene]-2-(4-bromophenoxy)-
Acetamide, N-2-benzothiazolyl-2-(4-bromophenoxy)- [ACD/Index Name]
N-(1,3-Benzothiazol-2-yl)-2-(4-bromophenoxy)acetamide [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-(4-bromophénoxy)acétamide [French] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-yl)-2-(4-bromphenoxy)acetamid [German] [ACD/IUPAC Name]
352344-69-5 [RN]
AC1LKPQ6
AGN-PC-0JZT29
MolPort-000-846-827
MolPort-002-184-149
More...

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

AG-670/13712010 [DBID]
BIM-0045155.P001 [DBID]
CBMicro_045291 [DBID]
ZINC00722761 [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: 1.724
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 720.28
    ACD/KOC (pH 5.5): 3862.92
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 686.03
    ACD/KOC (pH 7.4): 3679.26
    Polar Surface Area: 79 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 223.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.5565
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.7526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1481  (months      )
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2353
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2912
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  5.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0121 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.931E+004
      Log Koc:  4.595 

 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 = 2.876 (BCF = 752.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+011  hours   (8.89E+009 days)
    Half-Life from Model Lake : 2.328E+012  hours   (9.698E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.53e-006       4.67         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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