ChemSpider 2D Image | tetrodonic acid | C11H17N3O8

tetrodonic acid

  • Molecular FormulaC11H17N3O8
  • Average mass319.268 Da
  • Monoisotopic mass319.101563 Da
  • ChemSpider ID170636

More details:

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

1H-4,8a-(Epoxymethano)quinazoline-9-carboxylic acid, 2-amino-4,4a,5,6,7,8-hexahydro-5,6,7,8-tetrahydroxy-6-(hydroxymethyl)- [ACD/Index Name]
3270-35-7 [RN]
9-Amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-12-oxa-8,10-diazatricyclo[5.3.2.01,6]dodec-8-en-11-carbonsäure [German] [ACD/IUPAC Name]
9-Amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-12-oxa-8,10-diazatricyclo[5.3.2.01,6]dodec-8-ene-11-carboxylic acid [ACD/IUPAC Name]
Acide 9-amino-2,3,4,5-tétrahydroxy-4-(hydroxyméthyl)-12-oxa-8,10-diazatricyclo[5.3.2.01,6]dodéc-8-ène-11-carboxylique [French] [ACD/IUPAC Name]
tetrodonic acid

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

BRN 5804029 [DBID]

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

Density: 2.5±0.1 g/cm3
Boiling Point: 691.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 371.9±34.3 °C
Index of Refraction: 1.948
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -4.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 149.9±7.0 dyne/cm
Molar Volume: 128.6±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) =  -7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-019  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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: -7.01 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.01  (KowWin est)
  Log Kaw used:  -24.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8488
   Biowin6 (MITI Non-Linear Model):   0.2321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8909
 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):  4.56E-014 Pa (3.42E-016 mm Hg)
  Log Koa (Koawin est  ): 17.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+007 
       Octanol/air (Koa) model:  1.1E+005 
   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 = 133.0007 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 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
      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: -7.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+023  hours   (8.148E+021 days)
    Half-Life from Model Lake : 2.133E+024  hours   (8.888E+022 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       6.51e-010       1.93         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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