ChemSpider 2D Image | 1-Boc-5-bromoindoline | C13H16BrNO2

1-Boc-5-bromoindoline

  • Molecular FormulaC13H16BrNO2
  • Average mass298.176 Da
  • Monoisotopic mass297.036438 Da
  • ChemSpider ID10609797

More details:

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

1-Boc-5-bromoindoline
1H-Indole-1-carboxylic acid, 5-bromo-2,3-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
261732-38-1 [RN]
2-Methyl-2-propanyl 5-bromo-1-indolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-brom-1-indolincarboxylat [German] [ACD/IUPAC Name]
5-Bromo-1-(tert-butyloxycarbonyl)-2,3-dihydro-1H-indole
5-Bromo-1-indolinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
5-Bromo-2,3-dihydro-1H-indole-1-carboxylic acid 1,1-dimethylethyl ester
5-bromo-2,3-dihydroindole-1-carboxylic acid tert-butyl ester
MFCD08059280 [MDL number]
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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: 1.4±0.1 g/cm3
Boiling Point: 362.9±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.2±27.6 °C
Index of Refraction: 1.570
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 600.73
ACD/KOC (pH 5.5): 3392.97
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 600.73
ACD/KOC (pH 7.4): 3392.98
Polar Surface Area: 30 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 213.0±3.0 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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000365 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):  0.4702
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.122E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4455
   Biowin2 (Non-Linear Model)     :   0.0456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0705  (months      )
   Biowin4 (Primary Survey Model) :   3.2357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0059
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2650
 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):  0.0487 Pa (0.000365 mm Hg)
  Log Koa (Koawin est  ): 10.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  0.00448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0871 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  758.3
      Log Koc:  2.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.326E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.656E+017  years  
  Kb Half-Life at pH 7: 1.656E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.292 (BCF = 1959)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4982  hours   (207.6 days)
    Half-Life from Model Lake : 5.449E+004  hours   (2271 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.228           23.2         1000       
   Water     6.94            1.44e+003    1000       
   Soil      61.7            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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