ChemSpider 2D Image | (1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-6-[(diaminomethylene)amino]-1-diazonio-1-hexen-2-olate | C24H29N7O4

(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-6-[(diaminomethylene)amino]-1-diazonio-1-hexen-2-olate

  • Molecular FormulaC24H29N7O4
  • Average mass479.532 Da
  • Monoisotopic mass479.228088 Da
  • ChemSpider ID4590967
  • 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,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-6-[(diaminomethylen)amino]-1-diazonio-1-hexen-2-olat [German] [ACD/IUPAC Name]
(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-6-[(diaminomethylene)amino]-1-diazonio-1-hexen-2-olate [ACD/IUPAC Name]
(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phénylalanyl}amino)-6-[(diaminométhylène)amino]-1-diazonio-1-hexén-2-olate [French] [ACD/IUPAC Name]
1-Hexene-1-diazonium, 6-[(diaminomethylene)amino]-2-hydroxy-3-[[(2S)-1-oxo-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-, inner salt, (1Z,3S)- [ACD/Index Name]
113823-66-8 [RN]
Benzyloxycarbonylphenylalanylarginyldiazomethane
Carbamic acid, (2-((4-((aminoiminomethyl)amino)-1-(diazoacetyl)butyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, phenylmethyl ester, (S-(R*,R*))-
carbobenzoxyphenylalanylarginyldiazomethane
Cbz-phe-arg-chn2

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: 11
#H bond donors: 7
#Freely Rotating Bonds: 14
#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: 183 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  861.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-026  (Modified Grain method)
    Subcooled liquid VP: 4.64E-022 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):  56.6
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -22.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4319
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1899  (months      )
   Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4253
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  6.19E-020 Pa (4.64E-022 mm Hg)
  Log Koa (Koawin est  ): 24.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+013 
       Octanol/air (Koa) model:  5.33E+011 
   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 = 147.4767 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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    :  2.284E+005
      Log Koc:  5.359 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.406 (BCF = 2.546)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.14E+021  hours   (1.725E+020 days)
    Half-Life from Model Lake : 4.517E+022  hours   (1.882E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0144          1.62         1000       
   Water     37              1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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