ChemSpider 2D Image | [(8R,9S,10S,12S)-6,9-Dihydroxy-4-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0~2,7~.0~10,12~]tetradeca-2,4,6-trien-8-yl]methyl carbamate | C14H17N3O6

[(8R,9S,10S,12S)-6,9-Dihydroxy-4-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2,4,6-trien-8-yl]methyl carbamate

  • Molecular FormulaC14H17N3O6
  • Average mass323.301 Da
  • Monoisotopic mass323.111725 Da
  • ChemSpider ID9407578
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(8R,9S,10S,12S)-6,9-Dihydroxy-4-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2,4,6-trien-8-yl]methyl carbamate [ACD/IUPAC Name]
[(8R,9S,10S,12S)-6,9-Dihydroxy-4-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2,4,6-trien-8-yl]methylcarbamat [German] [ACD/IUPAC Name]
3,9-Epoxy-3H-azirino[2,3-c][1]benzazocine-5,8-dimethanol, 1,1a,2,8,9,9a-hexahydro-7,9-dihydroxy-, 8-carbamate, (1aS,8R,9S,9aS)- [ACD/Index Name]
Carbamate de [(8R,9S,10S,12S)-6,9-dihydroxy-4-(hydroxyméthyl)-14-oxa-1,11-diazatétracyclo[7.4.1.02,7.010,12]tétradéca-2,4,6-trién-8-yl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 613.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.7±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.53
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 147 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 111.0±5.0 dyne/cm
Molar Volume: 185.4±5.0 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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-011 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):  4.579e+004
       log Kow used: -1.18 (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:
       Aziridines
       Esters
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.432E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -23.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9723
   Biowin2 (Non-Linear Model)     :   0.8049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5979
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (Koawin est  ): 22.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  5.11E+009 
   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 = 239.8874 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  16.79
      Log Koc:  1.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+022  hours   (5.645E+020 days)
    Half-Life from Model Lake : 1.478E+023  hours   (6.159E+021 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       2.78e-014       1.07         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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