ChemSpider 2D Image | (1Z,3S)-3-{[(Benzyloxy)carbonyl]amino}-1-diazonio-4-phenyl-1-buten-2-olate | C18H17N3O3

(1Z,3S)-3-{[(Benzyloxy)carbonyl]amino}-1-diazonio-4-phenyl-1-buten-2-olate

  • Molecular FormulaC18H17N3O3
  • Average mass323.346 Da
  • Monoisotopic mass323.126984 Da
  • ChemSpider ID4590793

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1Z,3S)-3-{[(Benzyloxy)carbonyl]amino}-1-diazonio-4-phenyl-1-buten-2-olat [German] [ACD/IUPAC Name]
(1Z,3S)-3-{[(Benzyloxy)carbonyl]amino}-1-diazonio-4-phenyl-1-buten-2-olate [ACD/IUPAC Name]
(1Z,3S)-3-{[(Benzyloxy)carbonyl]amino}-1-diazonio-4-phényl-1-butén-2-olate [French] [ACD/IUPAC Name]
1-Butene-1-diazonium, 2-hydroxy-4-phenyl-3-[[(phenylmethoxy)carbonyl]amino]-, inner salt, (1Z,3S)- [ACD/Index Name]
(S)-3-Z-AMINO-1-DIAZO-3-PHENYL-2-BUTANONE
15196-02-8 [RN]
Boc-phe-diazomethyl ketone
Carbamic acid, (3-diazo-2-oxo-1-(phenylmethyl)propyl)-, phenylmethyl ester, (S)-
Z-Phe-diazomethyl ketone

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#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: 90 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-017  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  9.421
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2961
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1848
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1780
 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):  2.71E-012 Pa (2.03E-014 mm Hg)
  Log Koa (Koawin est  ): 15.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+006 
       Octanol/air (Koa) model:  1E+003 
   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 =  88.1987 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 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    :  6005
      Log Koc:  3.779 

 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 = 1.979 (BCF = 95.34)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.826E+010  hours   (2.427E+009 days)
    Half-Life from Model Lake : 6.355E+011  hours   (2.648E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0954          2.6          1000       
   Water     17.1            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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