ChemSpider 2D Image | (1R,1'S,5R,6'S,8'S)-8'-Chloro-5-hydroxy-2',3',4-trimethoxy-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0~1,6~]dodecane]-2',3-diene-2,4'-dione | C18H22ClNO6

(1R,1'S,5R,6'S,8'S)-8'-Chloro-5-hydroxy-2',3',4-trimethoxy-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.01,6]dodecane]-2',3-diene-2,4'-dione

  • Molecular FormulaC18H22ClNO6
  • Average mass383.823 Da
  • Monoisotopic mass383.113556 Da
  • ChemSpider ID8175633
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,1'S,5R,6'S,8'S)-8'-Chloro-5-hydroxy-2',3',4-trimethoxy-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.01,6]dodecane]-2',3-diene-2,4'-dione [ACD/IUPAC Name]
(1R,2S,3aS,5'R,7aS)-2-chloro-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro[10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent[3]ene]-2',6(7H)-dione
dauricumidine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.1±6.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.52
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 81.59
Polar Surface Area: 94 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 267.0±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) =  -2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  1e+006
       log Kow used: -2.30 (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:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.30  (KowWin est)
  Log Kaw used:  -17.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6549  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3197
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1401
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  514 
   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 = 362.6913 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.233 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.062500 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.733 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+016  hours   (8.156E+014 days)
    Half-Life from Model Lake : 2.135E+017  hours   (8.897E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.06e-009       0.562        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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