ChemSpider 2D Image | Boc-Gly-OH | C7H13NO4

Boc-Gly-OH

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID70660

More details:






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

({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)acetic acid
224-864-5 [EINECS]
4530-20-5 [RN]
boc-gly
Boc-glycine
Boc-Gly-OH
Glycine, N-[(1,1-dimethylethoxy)carbonyl]- [ACD/Index Name]
Glycine, N-carboxy-, N-tert-butyl ester
N-(tert-Butoxycarbonyl)glycin
N-(tert-butoxycarbonyl)glycine
More...

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

MFCD00002690 [DBID]
134538_ALDRICH [DBID]
15420_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 127669 [DBID]
NSC127669 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 315.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 144.9±23.2 °C
Index of Refraction: 1.460
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 151.1±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00539 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):  4.683e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4682e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.713E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -8.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6324
   Biowin2 (Non-Linear Model)     :   0.6107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9178  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4469
   Biowin6 (MITI Non-Linear Model):   0.4771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4759
 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):  0.719 Pa (0.00539 mm Hg)
  Log Koa (Koawin est  ): 9.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  0.000738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000151 
       Mackay model           :  0.000334 
       Octanol/air (Koa) model:  0.0557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9756 E-12 cm3/molecule-sec
      Half-Life =     1.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.502E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.622  years  
  Kb Half-Life at pH 7:     146.215  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+007  hours   (1.069E+006 days)
    Half-Life from Model Lake : 2.799E+008  hours   (1.166E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000697        28.6         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr




                    

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