ChemSpider 2D Image | (9S,15S)-15-Amino-1-methyltricyclo[7.5.1.0~2,7~]pentadeca-2,4,6-trien-4-yl alpha-L-idopyranosiduronic acid | C22H31NO7

(9S,15S)-15-Amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2,4,6-trien-4-yl α-L-idopyranosiduronic acid

  • Molecular FormulaC22H31NO7
  • Average mass421.484 Da
  • Monoisotopic mass421.210052 Da
  • ChemSpider ID169854

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(9S,15S)-15-Amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2,4,6-trien-4-yl α-L-idopyranosiduronic acid [ACD/IUPAC Name]
(9S,15S)-15-Amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2,4,6-trien-4-yl-α-L-idopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide α-L-idopyranosiduronique de (9S,15S)-15-amino-1-méthyltricyclo[7.5.1.02,7]pentadéca-2,4,6-trién-4-yle [French] [ACD/IUPAC Name]
α-L-Idopyranosiduronic acid, (11S,13S)-13-amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecen-3-yl [ACD/Index Name]
76948-31-7 [RN]
Dezocine glucuronide
β-D-Glucopyranosiduronic acid, 13-amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecen-3-yl, (5R-(5α,11α,13S*))-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 657.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.5±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 309.1±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-019  (Modified Grain method)
    Subcooled liquid VP: 4.33E-016 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):  91.16
       log Kow used: -0.79 (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-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -17.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3709
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0056
 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):  5.77E-014 Pa (4.33E-016 mm Hg)
  Log Koa (Koawin est  ): 16.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E+007 
       Octanol/air (Koa) model:  2.29E+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 = 369.6278 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.835 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 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: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.828E+016  hours   (1.178E+015 days)
    Half-Life from Model Lake : 3.085E+017  hours   (1.286E+016 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       0.00521         0.614        1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 557 hr

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