ChemSpider 2D Image | Diethyl 1-{(2S,3R)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.0~1,5~]dec-4-yl]-3-hydroxy-1-oxo-2-butanyl}-1,2-hydrazinedicarboxylate | C20H33N3O8S

Diethyl 1-{(2S,3R)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-3-hydroxy-1-oxo-2-butanyl}-1,2-hydrazinedicarboxylate

  • Molecular FormulaC20H33N3O8S
  • Average mass475.556 Da
  • Monoisotopic mass475.198822 Da
  • ChemSpider ID9651886

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,2-Hydrazinedicarboxylic acid, 1-[(1S,2R)-2-hydroxy-1-[[(3aS,6R,7aS)-tetrahydro-8,8-dimethyl-2,2-dioxido-3H-3a,6-methano-2,1-benzisothiazol-1(4H)-yl]carbonyl]propyl]-, diethyl ester [ACD/Index Name]
1-{(2S,3R)-1-[(1S,5S,7R)-10,10-Diméthyl-3,3-dioxydo-3-thia-4-azatricyclo[5.2.1.01,5]déc-4-yl]-3-hydroxy-1-oxo-2-butanyl}-1,2-hydrazinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 1-{(2S,3R)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-3-hydroxy-1-oxo-2-butanyl}-1,2-hydrazinedicarboxylate [ACD/IUPAC Name]
Diethyl-1-{(2S,3R)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01,5]dec-4-yl]-3-hydroxy-1-oxo-2-butanyl}-1,2-hydrazindicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.92
ACD/KOC (pH 5.5): 108.79
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 92.03
Polar Surface Area: 151 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 343.8±5.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-014  (Modified Grain method)
    Subcooled liquid VP: 3.54E-012 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):  51.23
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8998.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -15.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8840  (months      )
   Biowin4 (Primary Survey Model) :   2.9842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6759
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7783
 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):  4.72E-010 Pa (3.54E-012 mm Hg)
  Log Koa (Koawin est  ): 17.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E+003 
       Octanol/air (Koa) model:  7.89E+004 
   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 =  85.1018 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  961.3
      Log Koc:  2.983 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.879  days   
  Kb Half-Life at pH 7:     108.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.474 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.067E+014  hours   (2.111E+013 days)
    Half-Life from Model Lake : 5.527E+015  hours   (2.303E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       9.1e-006        3.02         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement