ChemSpider 2D Image | (1R,2S,6R,7S)-4-Hydroxy-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione | C9H11NO3

(1R,2S,6R,7S)-4-Hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID1410693
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2S,6R,7S)-4-Hydroxy-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-Hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-Hydroxy-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-hydroxy-, (3aR,4S,7R,7aS)- [ACD/Index Name]
(3aR,4S,7R,7aS)-2-hydroxyhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
14805-27-7 [RN]
C9H11NO3

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

ZINC02152452 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 342.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 161.0±23.2 °C
Index of Refraction: 1.633
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.45
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.88
Polar Surface Area: 58 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 120.5±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  2.412e+005
       log Kow used: -0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -8.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.6072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6338
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4823 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.1
      Log Koc:  2.297 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+007  hours   (8.068E+005 days)
    Half-Life from Model Lake : 2.112E+008  hours   (8.802E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00982         7.9          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

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