ChemSpider 2D Image | 5-(benzo[d]thiazol-2-yl)pentanoic acid | C12H13NO2S

5-(benzo[d]thiazol-2-yl)pentanoic acid

  • Molecular FormulaC12H13NO2S
  • Average mass235.302 Da
  • Monoisotopic mass235.066696 Da
  • ChemSpider ID1502277

More details:

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

21224-20-4 [RN]
2-Benzothiazolepentanoic acid [ACD/Index Name]
5-(1,3-Benzothiazol-2-yl)pentanoic acid [ACD/IUPAC Name]
5-(1,3-Benzothiazol-2-yl)pentansäure [German] [ACD/IUPAC Name]
5-(benzo[d]thiazol-2-yl)pentanoic acid
Acide 5-(1,3-benzothiazol-2-yl)pentanoïque [French] [ACD/IUPAC Name]
[21224-20-4] [RN]
112632-96-9 [RN]
2-Benzothiazolepentanoicacid
5-(1,3-BENZOTHIAZOL-2-YL)PENTANOICACID
More...

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

BAS 03107205 [DBID]
CBDivE_005180 [DBID]
IFLab1_000228 [DBID]
MFCD00449561 [DBID]
MLS000523172 [DBID]
SMR000123150 [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: 418.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 206.8±24.0 °C
    Index of Refraction: 1.635
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 7.24
    ACD/KOC (pH 5.5): 80.24
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.27
    Polar Surface Area: 78 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 183.2±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 9.61E-006 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):  81.01
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7629
   Biowin2 (Non-Linear Model)     :   0.7084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9689  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.1842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5973
 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):  0.00128 Pa (9.61E-006 mm Hg)
  Log Koa (Koawin est  ): 12.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  2.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.078 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7505 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989
      Log Koc:  2.995 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+008  hours   (5.212E+006 days)
    Half-Life from Model Lake : 1.365E+009  hours   (5.686E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000138        11.3         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.637           3.24e+003    0          
     Persistence Time: 784 hr

    Click to predict properties on the Chemicalize site


    Advertisement