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ChemSpider 2D Image | N-Boc-2,5-dihydro-1H-pyrrole | C9H15NO2

N-Boc-2,5-dihydro-1H-pyrrole

  • Molecular FormulaC9H15NO2
  • Average mass169.221 Da
  • Monoisotopic mass169.110275 Da
  • ChemSpider ID4321653

More details:

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

1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2,5-Dihydro-1H-pyrrole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2,5-Dihydro-pyrrole-1-carboxylic acid tert-butyl ester
2-Methyl-2-propanyl 2,5-dihydro-1H-pyrrole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2,5-dihydro-1H-pyrrol-1-carboxylat [German] [ACD/IUPAC Name]
73286-70-1 [RN]
MFCD01863512 [MDL number]
N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole
N-Boc-2,5-dihydro-1H-pyrrole
tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

477516_ALDRICH [DBID]
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: 219.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.8±24.3 °C
Index of Refraction: 1.491
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.66
ACD/KOC (pH 5.5): 314.51
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.66
ACD/KOC (pH 7.4): 314.51
Polar Surface Area: 30 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 160.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.186  (Modified Grain method)
    Subcooled liquid VP: 0.205 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):  572.8
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2685.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.231E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5626
   Biowin2 (Non-Linear Model)     :   0.4730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.2782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1239
 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):  27.3 Pa (0.205 mm Hg)
  Log Koa (Koawin est  ): 7.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  4.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-006 
       Mackay model           :  8.78E-006 
       Octanol/air (Koa) model:  0.000378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5682 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.7
      Log Koc:  2.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.134 (BCF = 13.63)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2499  hours   (104.1 days)
    Half-Life from Model Lake : 2.737E+004  hours   (1140 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0538          1.01         1000       
   Water     24.7            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 907 hr

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