ChemSpider 2D Image | H-Pro-OtBu | C9H17NO2

H-Pro-OtBu

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID92939

More details:

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

2-Methyl-2-propanyl prolinate [ACD/IUPAC Name]
2-Methyl-2-propanylprolinat [German] [ACD/IUPAC Name]
H-Pro-OtBu
Prolinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Proline, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl prolinate
(2S)-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylate
(S)-tert-Butyl pyrrolidine-2-carboxylate
113131-45-6 [RN]
2812-46-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00083683 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 219.2±33.0 °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: 86.4±25.4 °C
    Index of Refraction: 1.455
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.23
    Polar Surface Area: 38 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 32.0±3.0 dyne/cm
    Molar Volume: 171.9±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.057  (Modified Grain method)
    Subcooled liquid VP: 0.0773 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):  3.071e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3555e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7202
   Biowin6 (MITI Non-Linear Model):   0.6859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2917
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.3 Pa (0.0773 mm Hg)
  Log Koa (Koawin est  ): 5.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-007 
       Octanol/air (Koa) model:  1.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  1.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5511 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.56
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.253E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.123  years  
  Kb Half-Life at pH 7:     351.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.475 (BCF = 2.988)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      533.4  hours   (22.22 days)
    Half-Life from Model Lake :       5928  hours   (247 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           3.35         1000       
   Water     38.2            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0921          3.24e+003    0          
     Persistence Time: 380 hr

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