ChemSpider 2D Image | 1,5-dimethyl 3-{[(tert-butoxy)carbonyl]amino}pentanedioate | C12H21NO6

1,5-dimethyl 3-{[(tert-butoxy)carbonyl]amino}pentanedioate

  • Molecular FormulaC12H21NO6
  • Average mass275.298 Da
  • Monoisotopic mass275.136902 Da
  • ChemSpider ID9747403

More details:

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

1,5-dimethyl 3-{[(tert-butoxy)carbonyl]amino}pentanedioate
3-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)pentanedioate de diméthyle [French] [ACD/IUPAC Name]
82803-55-2 [RN]
Dimethyl 3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanedioate [ACD/IUPAC Name]
Dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, dimethyl ester [ACD/Index Name]
1-(4-Methoxyphenyl)-3-oxocyclobutanecarboxylic acid [ACD/IUPAC Name]
1,5-dimethyl 3-[(tert-butoxycarbonyl)amino]pentanedioate
Dimethyl 3-((t-butoxycarbonyl)amino)pentanedioate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 370.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.1±25.1 °C
    Index of Refraction: 1.452
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.26
    ACD/KOC (pH 5.5): 157.71
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.25
    ACD/KOC (pH 7.4): 157.67
    Polar Surface Area: 91 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 246.3±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) =  1.31
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  301.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  25.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
        Subcooled liquid VP: 0.00181 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):  1302
           log Kow used: 1.31 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12855 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.03E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.980E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (KowWin est)
      Log Kaw used:  -10.081  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.391
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8605
       Biowin2 (Non-Linear Model)     :   0.9986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6124  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9487  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6549
       Biowin6 (MITI Non-Linear Model):   0.7585
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3338
     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):  0.241 Pa (0.00181 mm Hg)
      Log Koa (Koawin est  ): 11.391
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.24E-005 
           Octanol/air (Koa) model:  0.0604 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000449 
           Mackay model           :  0.000993 
           Octanol/air (Koa) model:  0.829 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.3620 E-12 cm3/molecule-sec
          Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.869 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  29.42
          Log Koc:  1.469 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.569E-002  L/mol-sec
      Kb Half-Life at pH 8:     224.798  days   
      Kb Half-Life at pH 7:       6.155  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.307 (BCF = 2.028)
           log Kow used: 1.31 (estimated)
     Volatilization from Water:
        Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.785E+008  hours   (1.994E+007 days)
        Half-Life from Model Lake :  5.22E+009  hours   (2.175E+008 days)
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       2.46e-005       9.74         1000       
       Water     36.3            900          1000       
       Soil      63.6            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site