ChemSpider 2D Image | N-BOC-PYRROLE | C9H13NO2

N-BOC-PYRROLE

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID558637

More details:






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

1H-Pyrrole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1H-Pyrrole-1-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 1H-pyrrole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1H-pyrrol-1-carboxylat [German] [ACD/IUPAC Name]
5176-27-2 [RN]
MFCD00209559 [MDL number]
N-BOC-PYRROLE
tert-butyl 1H-pyrrole-1-carboxylate
tert-Butyl 1-pyrrolecarboxylate
[5176-27-2]
More...

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

425834_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00396082 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 223.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 88.8±22.6 °C
Index of Refraction: 1.485
Molar Refractivity: 47.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.93
ACD/KOC (pH 5.5): 571.91
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.93
ACD/KOC (pH 7.4): 571.91
Polar Surface Area: 31 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 166.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1069
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6530.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -2.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4840
   Biowin2 (Non-Linear Model)     :   0.2518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.2037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  16.8 Pa (0.126 mm Hg)
  Log Koa (Koawin est  ): 4.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-007 
       Octanol/air (Koa) model:  2.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-006 
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  1.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5018 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.8
      Log Koc:  2.342 

 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 = 0.899 (BCF = 7.919)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.72  hours
    Half-Life from Model Lake :      367.2  hours   (15.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                1.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           2.32         1000       
   Water     29              900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 694 hr




                    

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