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Search term: ACTNIVURBGOQCE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-Methoxy-2,15-dioxapentacyclo[20.2.2.2~16,19~.1~3,7~.1~10,14~]triaconta-1(24),3(30),4,6,10(29),11,13,16,18,22,25,27-dodecaen-17-ol | C29H26O4

4-Methoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3(30),4,6,10(29),11,13,16,18,22,25,27-dodecaen-17-ol

  • Molecular FormulaC29H26O4
  • Average mass438.514 Da
  • Monoisotopic mass438.183105 Da
  • ChemSpider ID10340818

More details:






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

2,15-Dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-3,5,7(30),10,12,14(29),16,18,22,24,25,27-dodecaen-17-ol, 4-methoxy- [ACD/Index Name]
4-Methoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3(30),4,6,10(29),11,13,16,18,22,25,27-dodecaen-17-ol [ACD/IUPAC Name]
4-Methoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3(30),4,6,10(29),11,13,16,18,22,25,27-dodecaen-17-ol [German] [ACD/IUPAC Name]
4-Méthoxy-2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3(30),4,6,10(29),11,13,16,18,22,25,27-dodécaén-17-ol [French] [ACD/IUPAC Name]
114728-16-4 [RN]
pakyonol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 313.5±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 46127.46
ACD/KOC (pH 5.5): 75862.36
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45606.99
ACD/KOC (pH 7.4): 75006.38
Polar Surface Area: 48 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 372.1±3.0 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) =  9.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  4.553e-006
       log Kow used: 9.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7383e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   8.10E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.352E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2690
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8127  (months      )
   Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4519
 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):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 19.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  1.6E+007 
   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 = 132.7979 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 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    :  3.727E+008
      Log Koc:  8.571 

 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 = 1.474 (BCF = 29.82)
       log Kow used: 9.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.514E+008  hours   (6.307E+006 days)
    Half-Life from Model Lake : 1.651E+009  hours   (6.88E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0172          1.93         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr




                    

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