ChemSpider 2D Image | (3S,4R)-3-(Carboxymethyl)-4-[(1E)-N-{2-[(carboxymethyl)amino]-2-oxoethoxy}ethanimidoyl]-L-proline | C13H19N3O8

(3S,4R)-3-(Carboxymethyl)-4-[(1E)-N-{2-[(carboxymethyl)amino]-2-oxoethoxy}ethanimidoyl]-L-proline

  • Molecular FormulaC13H19N3O8
  • Average mass345.305 Da
  • Monoisotopic mass345.117218 Da
  • ChemSpider ID7852660

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,4R)-3-(Carboxymethyl)-4-[(1E)-N-{2-[(carboxymethyl)amino]-2-oxoethoxy}ethanimidoyl]-L-prolin [German] [ACD/IUPAC Name]
(3S,4R)-3-(Carboxymethyl)-4-[(1E)-N-{2-[(carboxymethyl)amino]-2-oxoethoxy}ethanimidoyl]-L-proline [ACD/IUPAC Name]
(3S,4R)-3-(Carboxyméthyl)-4-[(1E)-N-{2-[(carboxyméthyl)amino]-2-oxoéthoxy}ethanimidoyl]-L-proline [French] [ACD/IUPAC Name]
L-Proline, 3-(carboxymethyl)-4-[(1E)-1-[[2-[(carboxymethyl)amino]-2-oxoethoxy]imino]ethyl]-, (3S,4R)- [ACD/Index Name]
(2S,3S,4R)-3-(CARBOXYMETHYL)-4-[(1E)-1-{[(CARBOXYMETHYLCARBAMOYL)METHOXY]IMINO}ETHYL]PYRROLIDINE-2-CARBOXYLIC ACID
119320-06-8 [RN]
Kainylaminooxyacetylglycine
KAOAG

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 76.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -5.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 214.1±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) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 3.84E-012 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):  3.103e+004
       log Kow used: -4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20184 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 :   2.25E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -23.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1652
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5001  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7550  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5940
   Biowin6 (MITI Non-Linear Model):   0.0926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0026
 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):  5.12E-010 Pa (3.84E-012 mm Hg)
  Log Koa (Koawin est  ): 18.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E+003 
       Octanol/air (Koa) model:  4.85E+005 
   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 =  96.1977 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 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    :  4501
      Log Koc:  3.653 

 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: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.835E+021  hours   (2.015E+020 days)
    Half-Life from Model Lake : 5.275E+022  hours   (2.198E+021 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       5.02e-012       2.67         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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