ChemSpider 2D Image | Benzyl {(2S)-1-hydrazino-3-[(2-methyl-2-propanyl)oxy]-1-oxo-2-propanyl}carbamate | C15H23N3O4

Benzyl {(2S)-1-hydrazino-3-[(2-methyl-2-propanyl)oxy]-1-oxo-2-propanyl}carbamate

  • Molecular FormulaC15H23N3O4
  • Average mass309.361 Da
  • Monoisotopic mass309.168854 Da
  • ChemSpider ID5382758
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(2S)-1-Hydrazino-3-[(2-méthyl-2-propanyl)oxy]-1-oxo-2-propanyl}carbamate de benzyle [French] [ACD/IUPAC Name]
17083-21-5 [RN]
Benzyl {(2S)-1-hydrazino-3-[(2-methyl-2-propanyl)oxy]-1-oxo-2-propanyl}carbamate [ACD/IUPAC Name]
Benzyl-{(2S)-1-hydrazino-3-[(2-methyl-2-propanyl)oxy]-1-oxo-2-propanyl}carbamat [German] [ACD/IUPAC Name]
(S)-Benzyl (3-(tert-butoxy)-1-hydrazinyl-1-oxopropan-2-yl)carbamate
(S)-Benzyl(3-(tert-butoxy)-1-hydrazinyl-1-oxopropan-2-yl)carbamate
(S)-BENZYL-(3-(TERT-BUTOXY)-1-HYDRAZINYL-1-OXOPROPAN-2-YL)CARBAMATE
[17083-21-5] [RN]
BENZYL N-[(1S)-2-(TERT-BUTOXY)-1-(HYDRAZINECARBONYL)ETHYL]CARBAMATE
L-Serine,O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-, hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02560790 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±30.1 °C
    Index of Refraction: 1.531
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.97
    ACD/KOC (pH 5.5): 139.67
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.98
    ACD/KOC (pH 7.4): 139.75
    Polar Surface Area: 103 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 266.5±3.0 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) =  0.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
        Subcooled liquid VP: 2.89E-007 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):  282.5
           log Kow used: 0.32 (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:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.12E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.061E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.32  (KowWin est)
      Log Kaw used:  -12.679  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.999
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2766
       Biowin2 (Non-Linear Model)     :   0.0235
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2700  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4367  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5702
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4003
     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):  3.85E-005 Pa (2.89E-007 mm Hg)
      Log Koa (Koawin est  ): 12.999
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0779 
           Octanol/air (Koa) model:  2.45 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.738 
           Mackay model           :  0.862 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  79.3699 E-12 cm3/molecule-sec
          Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.617 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  764.4
          Log Koc:  2.883 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.011E+011  hours   (8.381E+009 days)
        Half-Life from Model Lake : 2.194E+012  hours   (9.142E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       3.49e-007       3.24         1000       
       Water     45.1            900          1000       
       Soil      54.8            1.8e+003     1000       
       Sediment  0.0883          8.1e+003     0          
         Persistence Time: 991 hr
    
    
    
    
                        

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