ChemSpider 2D Image | 4-(2-Amino-1,3-thiazol-4-yl)-4-(hydrazinocarbonyl)octanoic acid | C12H20N4O3S

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

  • Molecular FormulaC12H20N4O3S
  • Average mass300.377 Da
  • Monoisotopic mass300.125610 Da
  • ChemSpider ID2556525

More details:

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

4-(2-Amino-1,3-thiazol-4-yl)-4-(hydrazinocarbonyl)octanoic acid [ACD/IUPAC Name]
4-(2-Amino-1,3-thiazol-4-yl)-4-(hydrazinocarbonyl)octansäure [German] [ACD/IUPAC Name]
Acide 4-(2-amino-1,3-thiazol-4-yl)-4-(hydrazinocarbonyl)octanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-(2-amino-4-thiazolyl)-2-butyl-, 1-hydrazide [ACD/Index Name]
316359-75-8 [RN]
4-(2-amino-1,3-thiazol-4-yl)-4-(hydrazinecarbonyl)octanoic acid
4-(2-amino-1,3-thiazol-4-yl)-4-(hydrazinylcarbonyl)octanoic acid
4-(2-Amino-thiazol-4-yl)-4-hydrazinocarbonyl-octanoic acid
4-(hydrazinecarbonyl)-4-(2-imino-2,3-dihydrothiazol-4-yl)octanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 319.6±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.12
    ACD/LogD (pH 7.4): -2.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 160 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 227.9±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-011  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  1390
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.701E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -20.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3680
   Biowin2 (Non-Linear Model)     :   0.0832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0480
 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):  6E-007 Pa (4.5E-009 mm Hg)
  Log Koa (Koawin est  ): 21.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5 
       Octanol/air (Koa) model:  2E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6248 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.5
      Log Koc:  2.313 

 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: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.629E+019  hours   (1.095E+018 days)
    Half-Life from Model Lake : 2.868E+020  hours   (1.195E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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-013       10.9         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr

    Click to predict properties on the Chemicalize site


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