ChemSpider 2D Image | val-asp-gly-gly | C13H22N4O7

val-asp-gly-gly

  • Molecular FormulaC13H22N4O7
  • Average mass346.336 Da
  • Monoisotopic mass346.148834 Da
  • ChemSpider ID16729001

More details:






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

Glycine, valyl-α-aspartylglycyl- [ACD/Index Name]
val-asp-gly-gly
Valyl-α-asparagylglycylglycin [German] [ACD/IUPAC Name]
Valyl-α-aspartylglycylglycine [ACD/IUPAC Name]
Valyl-α-aspartylglycylglycine [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 822.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 129.9±6.0 kJ/mol
Flash Point: 451.3±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -4.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 255.0±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) =  -3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-018  (Modified Grain method)
    Subcooled liquid VP: 3.16E-014 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):  2.269e+005
       log Kow used: -3.34 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.34  (KowWin est)
  Log Kaw used:  -24.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5123
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0248  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7788  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.1415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8954
 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):  4.21E-012 Pa (3.16E-014 mm Hg)
  Log Koa (Koawin est  ): 20.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+005 
       Octanol/air (Koa) model:  2.27E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8979 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.7
      Log Koc:  2.623 

 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: -3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.005E+022  hours   (3.752E+021 days)
    Half-Life from Model Lake : 9.824E+023  hours   (4.093E+022 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       2.38e-011       3.25         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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