ChemSpider 2D Image | 4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)octanoic acid | C14H22N2O4S

4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)octanoic acid

  • Molecular FormulaC14H22N2O4S
  • Average mass314.401 Da
  • Monoisotopic mass314.130035 Da
  • ChemSpider ID2140311

More details:

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

4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)octanoic acid [ACD/IUPAC Name]
4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)octansäure [German] [ACD/IUPAC Name]
Acide 4-(2-amino-1,3-thiazol-4-yl)-4-(éthoxycarbonyl)octanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-(2-amino-4-thiazolyl)-2-butyl-, 1-ethyl ester [ACD/Index Name]
2-(2-Amino-thiazol-4-yl)-2-butyl-pentanedioic acid 1-ethyl ester
301353-05-9 [RN]
4-(2-amino(1,3-thiazol-4-yl))-4-(ethoxycarbonyl)octanoic acid
4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid

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

BAS 00333711 [DBID]
MLS000108143 [DBID]
SMR000104105 [DBID]
UNM000000602701 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 496.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 253.8±25.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 5.38
    ACD/KOC (pH 5.5): 54.58
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 131 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 254.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-007 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):  26.01
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1487.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.8146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9605  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5172
   Biowin6 (MITI Non-Linear Model):   0.2570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1663
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 17.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  9.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6518 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.5
      Log Koc:  2.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.407E+012  hours   (2.253E+011 days)
    Half-Life from Model Lake : 5.899E+013  hours   (2.458E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       1.26e-008       18.8         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.702           3.24e+003    0          
     Persistence Time: 785 hr

    Click to predict properties on the Chemicalize site


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