ChemSpider 2D Image | Glycylglycine | C4H8N2O3

Glycylglycine

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID10690

More details:



Featured data source



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

diglycine
Diglycocoll
glycine dipeptide
Glycine, glycyl- [ACD/Index Name]
Glycylglycin [German] [ACD/IUPAC Name]
Glycylglycine [ACD/IUPAC Name] [Wiki]
Glycylglycine [French] [ACD/IUPAC Name]
Glycyl-glycine
Gly-gly
N-Glycylglycine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50199_FLUKA [DBID]
AI3-62521 [DBID]
AIDS018854 [DBID]
AIDS-018854 [DBID]
C02037 [DBID]
CHEBI:17201 [DBID]
G1002_SIGMA [DBID]
G3915_SIGMA [DBID]
G7278_SIGMA [DBID]
NSC 49346 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 345.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.2±6.0 kJ/mol
Flash Point: 162.5±30.7 °C
Index of Refraction: 1.546
Molar Refractivity: 28.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 90.0±7.0 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) =  -2.09
    Log Kow (Exper. database match) =  -2.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
    MP  (exp database):  215 dec deg C
    Subcooled liquid VP: 2.51E-005 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):  1e+006
       log Kow used: -2.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+005 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  166000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.137E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.92  (exp database)
  Log Kaw used:  -12.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1213
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2420  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2914  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7590
   Biowin6 (MITI Non-Linear Model):   0.7869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6843
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.000966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.0717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4067 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.064
      Log Koc:  0.027 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.92 (expkow database)

 Volatilization from Water:
    Henry LC:  7.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.997E+010  hours   (3.749E+009 days)
    Half-Life from Model Lake : 9.815E+011  hours   (4.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.79e-007       7.05         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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