ChemSpider 2D Image | 17,17-Dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21H)-tetrone | C24H39NO6

17,17-Dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21H)-tetrone

  • Molecular FormulaC24H39NO6
  • Average mass437.570 Da
  • Monoisotopic mass437.277740 Da
  • ChemSpider ID2596505

More details:

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

17,17-Dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosin-1,14,18,19(3H,21H)-tetron [German] [ACD/IUPAC Name]
17,17-Dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21H)-tetrone [ACD/IUPAC Name]
17,17-Diméthylhexadécahydropyrido[2,1-c][1,9,4]dioxazacyclohénicosine-1,14,18,19(3H,21H)-tétrone [French] [ACD/IUPAC Name]
Pyrido[2,1-c][1,9,4]dioxaazacycloheneicosine-1,14,18,19(3H,21H)-tetrone, hexadecahydro-17,17-dimethyl- [ACD/Index Name]
7,7-Dimethyl-hexadecahydro-9,22-dioxa-4a-aza-benzocyclohenicosene-5,6,10,23-tetraone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 629.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.6±34.3 °C
Index of Refraction: 1.509
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.00
ACD/KOC (pH 5.5): 2224.16
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 333.00
ACD/KOC (pH 7.4): 2224.16
Polar Surface Area: 90 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 391.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-015  (Modified Grain method)
    Subcooled liquid VP: 6.21E-012 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):  0.1651
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9138
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6209
   Biowin6 (MITI Non-Linear Model):   0.4413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7622
 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):  8.28E-010 Pa (6.21E-012 mm Hg)
  Log Koa (Koawin est  ): 15.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+003 
       Octanol/air (Koa) model:  953 
   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 =  48.7828 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.631 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    :  1740
      Log Koc:  3.240 

 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 = 2.937 (BCF = 864.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.7E+009  hours   (1.542E+008 days)
    Half-Life from Model Lake : 4.036E+010  hours   (1.682E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0733          5.26         1000       
   Water     9.33            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement