ChemSpider 2D Image | 4-(2'-N-Boc-pyrrole)benzoic acid | C16H17NO4

4-(2'-N-Boc-pyrrole)benzoic acid

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID2037588

More details:






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

1H-Pyrrole-1-carboxylic acid, 2-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
4-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1H-pyrrol-2-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1H-pyrrol-2-yl)benzoic acid [ACD/IUPAC Name]
4-(2'-N-Boc-pyrrole)benzoic acid
4-[1-(tert-Butoxycarbonyl)-1H-pyrrol-2-yl]benzoic acid
669713-98-8 [RN]
Acide 4-(1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1H-pyrrol-2-yl)benzoïque [French] [ACD/IUPAC Name]
[669713-98-8]
2-(4-Carboxy-phenyl)-pyrrole-1-carboxylic acid tert-butyl ester
4-(1-(tert-Butoxycarbonyl)-1H-pyrrol-2-yl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.5±29.3 °C
Index of Refraction: 1.558
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 14.12
ACD/KOC (pH 5.5): 98.33
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 69 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 245.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  9.648
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.4081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3607
   Biowin6 (MITI Non-Linear Model):   0.1165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1393
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.3726 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  742.4
      Log Koc:  2.871 

 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: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+007  hours   (7.922E+005 days)
    Half-Life from Model Lake : 2.074E+008  hours   (8.642E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000648        1.33         1000       
   Water     11.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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