ChemSpider 2D Image | (1R,5R,12S,13S)-3-Amino-5,7,8,8,12,13-hexahydroxy-10-oxa-2,4-diazatricyclo[7.3.1.0~1,6~]tridec-3-en-11-one | C10H15N3O8

(1R,5R,12S,13S)-3-Amino-5,7,8,8,12,13-hexahydroxy-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one

  • Molecular FormulaC10H15N3O8
  • Average mass305.241 Da
  • Monoisotopic mass305.085907 Da
  • ChemSpider ID9711591

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(1R,5R,12S,13S)-3-Amino-5,7,8,8,12,13-hexahydroxy-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-on [German] [ACD/IUPAC Name]
(1R,5R,12S,13S)-3-Amino-5,7,8,8,12,13-hexahydroxy-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one [ACD/IUPAC Name]
(1R,5R,12S,13S)-3-Amino-5,7,8,8,12,13-hexahydroxy-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridéc-3-én-11-one [French] [ACD/IUPAC Name]
7,10a-Methano-10aH-oxocino[4,5-d]pyrimidin-9(10H)-one, 2-amino-1,4,4a,5,6,7-hexahydro-4,5,6,6,10,11-hexahydroxy-, (4R,10S,10aR,11S)- [ACD/Index Name]

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

Density: 2.7±0.1 g/cm3
Boiling Point: 726.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 393.4±35.7 °C
Index of Refraction: 2.031
Molar Refractivity: 57.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 178.6±7.0 dyne/cm
Molar Volume: 112.5±7.0 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) =  -4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-019  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1e+006
       log Kow used: -4.32 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.32  (KowWin est)
  Log Kaw used:  -18.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0435
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0022
   Biowin6 (MITI Non-Linear Model):   0.5492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1072
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.51E-014 Pa (2.63E-016 mm Hg)
  Log Koa (Koawin est  ): 13.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+007 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9080 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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    :  10.64
      Log Koc:  1.027 

 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: -4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.3E+016  hours   (2.208E+015 days)
    Half-Life from Model Lake : 5.782E+017  hours   (2.409E+016 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       0.00304         1.65         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

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