ChemSpider 2D Image | 15-Methoxy-21,21-dimethyl-11,14,16,20,22,24-hexaoxa-2,4,6,9-tetraaza-15-phosphapentacyclo[,10~.0~3,8~.0~19,23~]tetracosa-3,5,7,9-tetraen-7-amine 15-oxide | C16H22N5O8P

15-Methoxy-21,21-dimethyl-11,14,16,20,22,24-hexaoxa-2,4,6,9-tetraaza-15-phosphapentacyclo[,10.03,8.019,23]tetracosa-3,5,7,9-tetraen-7-amine 15-oxide

  • Molecular FormulaC16H22N5O8P
  • Average mass443.348 Da
  • Monoisotopic mass443.120605 Da
  • ChemSpider ID169035

More details:

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

15-Methoxy-21,21-dimethyl-11,14,16,20,22,24-hexaoxa-2,4,6,9-tetraaza-15-phosphapentacyclo[,10.03,8.019,23]tetracosa-3,5,7,9-tetraen-7-amin-15-oxid [German] [ACD/IUPAC Name]
15-Methoxy-21,21-dimethyl-11,14,16,20,22,24-hexaoxa-2,4,6,9-tetraaza-15-phosphapentacyclo[,10.03,8.019,23]tetracosa-3,5,7,9-tetraen-7-amine 15-oxide [ACD/IUPAC Name]
15-Oxyde de 15-méthoxy-21,21-diméthyl-11,14,16,20,22,24-hexaoxa-2,4,6,9-tétraaza-15-phosphapentacyclo[,10.03,8.019,23]tétracosa-3,5,7,9-tétraén-7-amine [French] [ACD/IUPAC Name]
4,18-Epoxy-5H-1,3-dioxolo[10,11][1,3,6,8,2]trioxaazaphosphacyclotridecino[8,7-e]purin-13-amine, 3a,4,9,10,18,18a-hexahydro-7-methoxy-2,2-dimethyl-, 7-oxide [ACD/Index Name]
110090-92-1 [RN]
Methyl 8-(2''-hydroxyethoxy)-2',3'-O-isopropylideneadenosine-5',2''-phosphate

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

Density: 1.9±0.1 g/cm3
Boiling Point: 643.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.9±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.77
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.80
Polar Surface Area: 161 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 80.1±7.0 dyne/cm
Molar Volume: 235.0±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-008 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):  499.5
       log Kow used: 0.60 (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:
       Aromatic Amines
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -23.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4774
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9419  (months      )
   Biowin4 (Primary Survey Model) :   3.4595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3791
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 24.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  2.96E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.2902 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.258 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+022  hours   (6.357E+020 days)
    Half-Life from Model Lake : 1.664E+023  hours   (6.935E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.84e-018       0.875        1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr


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