ChemSpider 2D Image | (1Z,3R)-1-Diazonio-3-[(N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-D-phenylalanyl)amino]-1-buten-2-olate | C23H30N6O4S

(1Z,3R)-1-Diazonio-3-[(N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-D-phenylalanyl)amino]-1-buten-2-olate

  • Molecular FormulaC23H30N6O4S
  • Average mass486.587 Da
  • Monoisotopic mass486.204926 Da
  • ChemSpider ID4588220
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1Z,3R)-1-Diazonio-3-[(N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-D-phenylalanyl)amino]-1-buten-2-olat [German] [ACD/IUPAC Name]
(1Z,3R)-1-Diazonio-3-[(N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-D-phenylalanyl)amino]-1-buten-2-olate [ACD/IUPAC Name]
(1Z,3R)-1-Diazonio-3-[(N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}-D-phénylalanyl)amino]-1-butén-2-olate [French] [ACD/IUPAC Name]
1-Butene-1-diazonium, 3-[[(2R)-2-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-2-hydroxy-, inner salt, (1Z,3R)- [ACD/Index Name]
127678-91-5 [RN]
1H-Thieno(3,4-d)imidazole-4-pentanamide, N-(2-((3-diazo-1-methyl-2-oxopropyl)amino)-2-oxo-1-(phenylmethyl)ethyl)hexahydro-2-oxo-, (3aS-(3aα,4β(R*(R*)),6aα))-
Bio-phe-ala-chn2
Biotin-phe-ala-dmk
Biotin-phenylalanyl-alanine diazomethyl ketone
Biotinyl-phe-ala-diazomethane
More...

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: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#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: 176 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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  946.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-028  (Modified Grain method)
    Subcooled liquid VP: 6.4E-025 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):  118.6
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21421 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.762E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -26.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4310
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1448  (months      )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1547
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1906
 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):  8.53E-023 Pa (6.4E-025 mm Hg)
  Log Koa (Koawin est  ): 27.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+016 
       Octanol/air (Koa) model:  5.4E+014 
   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 = 129.3391 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  2.374E+004
      Log Koc:  4.375 

 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 = 0.076 (BCF = 1.191)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+025  hours   (4.725E+023 days)
    Half-Life from Model Lake : 1.237E+026  hours   (5.155E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00505         1.83         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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