ChemSpider 2D Image | (1Z,3R)-1-[(2S)-2-Amino-2-carboxyethoxy]-2-diazonio-3-hydroxy-1-buten-1-olate | C7H11N3O5

(1Z,3R)-1-[(2S)-2-Amino-2-carboxyethoxy]-2-diazonio-3-hydroxy-1-buten-1-olate

  • Molecular FormulaC7H11N3O5
  • Average mass217.179 Da
  • Monoisotopic mass217.069870 Da
  • ChemSpider ID4589247
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1Z,3R)-1-[(2S)-2-Amino-2-carboxyethoxy]-2-diazonio-3-hydroxy-1-buten-1-olat [German] [ACD/IUPAC Name]
(1Z,3R)-1-[(2S)-2-Amino-2-carboxyethoxy]-2-diazonio-3-hydroxy-1-buten-1-olate [ACD/IUPAC Name]
(1Z,3R)-1-[(2S)-2-Amino-2-carboxyéthoxy]-2-diazonio-3-hydroxy-1-butén-1-olate [French] [ACD/IUPAC Name]
1-Butene-2-diazonium, 1-[(2S)-2-amino-2-carboxyethoxy]-1,3-dihydroxy-, inner salt, (1Z,3R)- [ACD/Index Name]
120128-14-5 [RN]
L-Serine, 2-diazo-3-hydroxybutanoate (ester), (R)-
O-((3R)-2-Diazo-3-hydroxybutyryl)-L-serine
Thrazarine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 144 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-017  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  3.929e+005
       log Kow used: -3.65 (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
       Diazoniums-acid
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.65  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.8291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4418  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2542  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5737
   Biowin6 (MITI Non-Linear Model):   0.3096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5627
 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):  5E-012 Pa (3.75E-014 mm Hg)
  Log Koa (Koawin est  ): 10.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E+005 
       Octanol/air (Koa) model:  0.0083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.9253 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  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: -3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.338E+012  hours   (2.224E+011 days)
    Half-Life from Model Lake : 5.824E+013  hours   (2.427E+012 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       0.133           1.16         1000       
   Water     39.6            208          1000       
   Soil      60.2            416          1000       
   Sediment  0.0685          1.87e+003    0          
     Persistence Time: 283 hr




                    

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