ChemSpider 2D Image | Boc-D-Dab-OH | C9H18N2O4

Boc-D-Dab-OH

  • Molecular FormulaC9H18N2O4
  • Average mass218.250 Da
  • Monoisotopic mass218.126663 Da
  • ChemSpider ID5384050

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-4-Ammonio-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoat [German] [ACD/IUPAC Name]
(2R)-4-Ammonio-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoate [ACD/IUPAC Name]
(2R)-4-Ammonio-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 3-carboxy-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, inner salt, (3R)- [ACD/Index Name]
80445-78-9 [RN]
Boc-D-2,4-diaminobutyric acid
Boc-D-Dab-OH
(2r)-4-amino-2-(boc-amino)butanoic acid
(2R)-4-AMMONIO-2-[(TERT-BUTOXYCARBONYL)AMINO]BUTANOATE
(2R)-4-azaniumyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
More...

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

CCRIS 4693 [DBID]
ZINC02569780 [DBID]

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

    Density:
    Boiling Point: 385.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±6.0 kJ/mol
    Flash Point: 186.9±26.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -2.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-006 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):  4194
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7658
   Biowin2 (Non-Linear Model)     :   0.7208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8471  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0019  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3508
   Biowin6 (MITI Non-Linear Model):   0.2159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5133
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2413 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.59
      Log Koc:  1.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+011  hours   (6.589E+009 days)
    Half-Life from Model Lake : 1.725E+012  hours   (7.188E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.95e-007       5.11         1000       
   Water     38.5            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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