ChemSpider 2D Image | BENEXATE | C23H27N3O4

BENEXATE

  • Molecular FormulaC23H27N3O4
  • Average mass409.478 Da
  • Monoisotopic mass409.200165 Da
  • ChemSpider ID16736756

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-({[trans-4-(Carbamimidamidométhyl)cyclohexyl]carbonyl}oxy)benzoate de benzyle [French] [ACD/IUPAC Name]
78718-52-2 [RN]
BENEXATE [INN]
Benexato [Spanish] [INN]
Benexatum [Latin] [INN]
Benzoic acid, 2-[[[trans-4-[[(aminoiminomethyl)amino]methyl]cyclohexyl]carbonyl]oxy]-, phenylmethyl ester [ACD/Index Name]
Benzyl 2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate [ACD/IUPAC Name]
Benzyl Salicylate trans-4-(Guanidinomethyl)cyclohexanecarboxylate
Benzyl-2-({[trans-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoat [German] [ACD/IUPAC Name]
trans-2-(((4-(((Aminoiminomethyl)amino)methyl)cyclohexyl)carbonyl)oxy)benzoic Acid Phenylmethyl Ester
More...

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

6067 [DBID]
O3PR2X907M [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: 550.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.9±29.6 °C
Index of Refraction: 1.612
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 12.80
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 12.82
Polar Surface Area: 115 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 322.9±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-011  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  1.45
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.14 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 :   5.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -14.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0290
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3529
   Biowin6 (MITI Non-Linear Model):   0.0887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1566
 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):  9.55E-007 Pa (7.16E-009 mm Hg)
  Log Koa (Koawin est  ): 18.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8457 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.27E+005
      Log Koc:  5.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.501E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.072  days   
  Kb Half-Life at pH 7:     320.720  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.245 (BCF = 175.6)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+013  hours   (8.706E+011 days)
    Half-Life from Model Lake :  2.28E+014  hours   (9.498E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       7.27e-008       2.3          1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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