ChemSpider 2D Image | Glycyl-D-proline | C7H12N2O3

Glycyl-D-proline

  • Molecular FormulaC7H12N2O3
  • Average mass172.182 Da
  • Monoisotopic mass172.084793 Da
  • ChemSpider ID10466893

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-(2-AMINOACETYL)PYRROLIDINE-2-CARBOXYLIC ACID
71884-56-5 [RN]
D-Proline, glycyl- [ACD/Index Name]
Glycyl-D-prolin [German] [ACD/IUPAC Name]
Glycyl-D-proline [ACD/IUPAC Name]
Glycyl-D-proline [French] [ACD/IUPAC Name]
N-GLYCYL-D-PROLINE
(R)-1-(2-Aminoacetyl)pyrrolidine-2-carboxylic acid
(R)-1-(2-Amino-acetyl)-pyrrolidine-2-carboxylic acid
[71884-56-5] [RN]
More...

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

M21K127J13 [DBID]
CCRIS 4693 [DBID]
UNII:M21K127J13 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 411.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±6.0 kJ/mol
    Flash Point: 202.6±27.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.34
    ACD/LogD (pH 5.5): -3.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 127.0±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  2.489e+004
       log Kow used: -1.09 (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 :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1022
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1535  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2336  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6620
   Biowin6 (MITI Non-Linear Model):   0.5745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3377
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.0381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5539 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (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]:
    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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.002E+010  hours   (2.501E+009 days)
    Half-Life from Model Lake : 6.548E+011  hours   (2.728E+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       3.16e-007       4.88         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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