ChemSpider 2D Image | (1R,5R,12S,14S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,14-tetrol | C11H17N3O7

(1R,5R,12S,14S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,14-tetrol

  • Molecular FormulaC11H17N3O7
  • Average mass303.269 Da
  • Monoisotopic mass303.106659 Da
  • ChemSpider ID8055164

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(1R,5R,12S,14S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-5,9,12,14-tetrol [German] [ACD/IUPAC Name]
(1R,5R,12S,14S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,14-tetrol [ACD/IUPAC Name]
(1R,5R,12S,14S)-3-Amino-14-(hydroxyméthyl)-8,10-dioxa-2,4-diazatétracyclo[7.3.1.17,11.01,6]tétradéc-3-ène-5,9,12,14-tétrol [French] [ACD/IUPAC Name]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 726.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 393.0±35.7 °C
Index of Refraction: 2.026
Molar Refractivity: 59.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 160.6±7.0 dyne/cm
Molar Volume: 117.4±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) =  -7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 4.93E-014 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: -7.44 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.263E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.44  (KowWin est)
  Log Kaw used:  -21.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1672
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6305
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1796
 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):  6.57E-012 Pa (4.93E-014 mm Hg)
  Log Koa (Koawin est  ): 14.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+005 
       Octanol/air (Koa) model:  83 
   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 = 234.0017 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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: -7.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.877E+020  hours   (1.615E+019 days)
    Half-Life from Model Lake : 4.229E+021  hours   (1.762E+020 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       1.11e-009       1.1          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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