ChemSpider 2D Image | 4-(Boc-amidino)-benzoic acid | C13H16N2O4

4-(Boc-amidino)-benzoic acid

  • Molecular FormulaC13H16N2O4
  • Average mass264.277 Da
  • Monoisotopic mass264.110992 Da
  • ChemSpider ID13742192

More details:

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

153074-91-0 [RN]
4-(Boc-amidino)-benzoic acid
4-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}carbamimidoyl)benzoesäure [German] [ACD/IUPAC Name]
4-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}carbamimidoyl)benzoic acid [ACD/IUPAC Name]
4-[N-(tert-Butoxycarbonyl)carbamimidoyl]benzoic acid
Acide 4-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}carbamimidoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(1,1-dimethylethoxy)carbonyl]amino]iminomethyl]- [ACD/Index Name]
[153074-91-0] [RN]
154924-11-5 [RN]
4-({[(TERT-BUTOXY)CARBONYL]AMINO}METHANIMIDOYL)BENZOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.550
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.93
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 216.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-007  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  481.2
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.7240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.2138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1470
 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):  0.000644 Pa (4.83E-006 mm Hg)
  Log Koa (Koawin est  ): 14.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00466 
       Octanol/air (Koa) model:  47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3124 E-12 cm3/molecule-sec
      Half-Life =     2.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220
      Log Koc:  2.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.317E-005  L/mol-sec
  Kb Half-Life at pH 8:     662.204  years  
  Kb Half-Life at pH 7:    6622.043  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.604E+010  hours   (4.002E+009 days)
    Half-Life from Model Lake : 1.048E+012  hours   (4.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.2e-007        48.3         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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