ChemSpider 2D Image | N-BOC-PYRROLE-2-CARBOXALDEHYDE | C10H13NO3

N-BOC-PYRROLE-2-CARBOXALDEHYDE

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID4234332

More details:

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

161282-57-1 [RN]
1H-Pyrrole-1-carboxylic acid, 2-formyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Formyl-1H-pyrrole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-formyl-1H-pyrrole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-formyl-1H-pyrrol-1-carboxylat [German] [ACD/IUPAC Name]
MFCD03086220 [MDL number]
N-BOC-PYRROLE-2-CARBOXALDEHYDE
tert-butyl 2-formyl-1h-pyrrole-1-carboxylate
[161282-57-1] [RN]
1-(tert-Butoxycarbonyl)pyrrole-2-carboxaldehyde
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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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 291.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.3±25.1 °C
Index of Refraction: 1.503
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.07
ACD/KOC (pH 5.5): 194.60
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 194.60
Polar Surface Area: 48 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 179.7±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00215  (Modified Grain method)
    Subcooled liquid VP: 0.00534 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):  1361
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7553
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6363
   Biowin6 (MITI Non-Linear Model):   0.6109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0994
 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):  0.712 Pa (0.00534 mm Hg)
  Log Koa (Koawin est  ): 7.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-006 
       Octanol/air (Koa) model:  4.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000152 
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.000352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1745 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.31
      Log Koc:  1.647 

 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 = 0.681 (BCF = 4.796)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9705  hours   (404.4 days)
    Half-Life from Model Lake :  1.06E+005  hours   (4416 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.181           3.51         1000       
   Water     33.7            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 815 hr

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