ChemSpider 2D Image | N-Boc-2-bromopyrrole, in hexane - | C9H12BrNO2

N-Boc-2-bromopyrrole, in hexane -

  • Molecular FormulaC9H12BrNO2
  • Average mass246.101 Da
  • Monoisotopic mass245.005127 Da
  • ChemSpider ID474753

More details:

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

117657-37-1 [RN]
1H-Pyrrole-1-carboxylic acid, 2-bromo-, 1,1-dimethylethyl ester [ACD/Index Name]
1H-Pyrrole-1-carboxylic acid, 2-bromo-, tert-butyl ester
2-Bromo-1H-pyrrole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-bromo-1H-pyrrole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-brom-1H-pyrrol-1-carboxylat [German] [ACD/IUPAC Name]
N-Boc-2-bromopyrrole, in hexane -
tert-Butyl 2-bromo-1H-pyrrole-1-carboxylate
1-Boc-2-bromo-1H-pyrrole
2-bromo-1H-Pyrrole-1-carboxylic acid 1,1-dimethylethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 279.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 122.7±25.1 °C
Index of Refraction: 1.530
Molar Refractivity: 55.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.28
ACD/KOC (pH 5.5): 1352.98
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.28
ACD/KOC (pH 7.4): 1352.98
Polar Surface Area: 31 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 37.3±7.0 dyne/cm
Molar Volume: 178.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00492  (Modified Grain method)
    Subcooled liquid VP: 0.0113 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):  72.83
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3361
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  1.51 Pa (0.0113 mm Hg)
  Log Koa (Koawin est  ): 6.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  4.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-005 
       Mackay model           :  0.000159 
       Octanol/air (Koa) model:  3.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7475 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.5
      Log Koc:  2.560 

 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 = 1.584 (BCF = 38.37)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.64  hours   (2.902 days)
    Half-Life from Model Lake :      891.2  hours   (37.13 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.30  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           3.68         1000       
   Water     19              900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.405           8.1e+003     0          
     Persistence Time: 982 hr

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