ChemSpider 2D Image | (1R,2R,3S,4S,6R,7R,8R,10S,14R)-3,10-Dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-12-en-6-yl [(6-amino-3-pyridazinyl)carbonyl]carbamate | C26H34N4O6

(1R,2R,3S,4S,6R,7R,8R,10S,14R)-3,10-Dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-12-en-6-yl [(6-amino-3-pyridazinyl)carbonyl]carbamate

  • Molecular FormulaC26H34N4O6
  • Average mass498.571 Da
  • Monoisotopic mass498.247833 Da
  • ChemSpider ID17218363
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,2R,3S,4S,6R,7R,8R,10S,14R)-3,10-Dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-12-en-6-yl [(6-amino-3-pyridazinyl)carbonyl]carbamate [ACD/IUPAC Name]
(1R,2R,3S,4S,6R,7R,8R,10S,14R)-3,10-Dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-12-en-6-yl-[(6-amino-3-pyridazinyl)carbonyl]carbamat [German] [ACD/IUPAC Name]
(2s,3ar,4r,5s,6s,8r,9r,9ar,10r)-2,5-Dihydroxy-4,6,9,10-Tetramethyl-1-Oxo-6-Vinyldecahydro-3a,9-Prop[1]enocyclopenta[8]annulen-8-Yl [(6-Aminopyridazin-3-Yl)carbonyl]carbamate
[(6-Amino-3-pyridazinyl)carbonyl]carbamate de (1R,2R,3S,4S,6R,7R,8R,10S,14R)-3,10-dihydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-12-én-6-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(6-amino-3-pyridazinyl)carbonyl]-, (2S,3aR,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-1,2,3,4,5,6,7,8,9,9a-decahydro-2,5-dihydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-[1]propeno-3aH-cyclopentacyc loocten-8-yl ester [ACD/Index Name]
G19

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.46
ACD/KOC (pH 5.5): 290.84
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.05
ACD/KOC (pH 7.4): 254.85
Polar Surface Area: 165 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 373.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-023  (Modified Grain method)
    Subcooled liquid VP: 1.25E-019 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):  6.45
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -17.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0489
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6235  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1228
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4509
 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):  1.67E-017 Pa (1.25E-019 mm Hg)
  Log Koa (Koawin est  ): 19.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+011 
       Octanol/air (Koa) model:  7.64E+006 
   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 = 137.3044 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  20
      Log Koc:  1.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.207E-002  L/mol-sec
  Kb Half-Life at pH 8:     154.057  days   
  Kb Half-Life at pH 7:       4.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.152 (BCF = 14.2)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.472E+015  hours   (2.697E+014 days)
    Half-Life from Model Lake :  7.06E+016  hours   (2.942E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0294          1.72         1000       
   Water     17.6            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.134           3.89e+004    0          
     Persistence Time: 2.55e+003 hr




                    

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