ChemSpider 2D Image | Gabexate | C16H23N3O4

Gabexate

  • Molecular FormulaC16H23N3O4
  • Average mass321.371 Da
  • Monoisotopic mass321.168854 Da
  • ChemSpider ID3329

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Featured data source



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

39492-01-8 [RN]
3988
4-[(6-Carbamimidamidohexanoyl)oxy]benzoate d'éthyle [French] [ACD/IUPAC Name]
4-[[6-[(Aminoiminomethyl)amino]-1-oxohexyl]oxy]benzoic Acid Ethyl Ester
4V7M9137X9
Benzoic acid, 4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxy)-, ethyl ester
Benzoic acid, 4-[[6-[(aminoiminomethyl)amino]-1-oxohexyl]oxy]-, ethyl ester [ACD/Index Name]
ethyl 4-({6-[(diaminomethylidene)amino]hexanoyl}oxy)benzoate
Ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate [ACD/IUPAC Name]
Ethyl-4-[(6-carbamimidamidohexanoyl)oxy]benzoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025297-01 [DBID]
Prestwick0_001008 [DBID]
Prestwick1_001008 [DBID]
SPBio_003016 [DBID]
Tocris-1798 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.4±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.43
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 115 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 266.6±7.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-007  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  192.5
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8818.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9429
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7733
   Biowin6 (MITI Non-Linear Model):   0.7716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8744
 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):  0.000527 Pa (3.95E-006 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0559 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4158
      Log Koc:  3.619 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.511E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.195  days   
  Kb Half-Life at pH 7:      31.952  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.814 (BCF = 6.514)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.747E+011  hours   (3.644E+010 days)
    Half-Life from Model Lake : 9.542E+012  hours   (3.976E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.87e-008       5.13         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 706 hr




                    

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