ChemSpider 2D Image | Plagiochin D | C29H26O4

Plagiochin D

  • Molecular FormulaC29H26O4
  • Average mass438.514 Da
  • Monoisotopic mass438.183105 Da
  • ChemSpider ID9179850

More details:

Featured data source

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

11,14-Etheno-16,20-metheno-20H-dibenz[h,j]oxacyclooctadecin-2,17-diol, 9,10,21,22-tetrahydro-7-methoxy- [ACD/Index Name]
11,14-etheno-20,16-metheno-16H-dibenz[h,j]oxacyclooctadecin-2,17-diol, 9,10,21,22-tetrahydro-7-methoxy-
19-Methoxy-2-oxapentacyclo[,7.010,15.016,21]nonacosa-1(26),3(29),4,6,10,12,14,16,18,20,24,27-dodecaen-4,12-diol [German] [ACD/IUPAC Name]
19-Methoxy-2-oxapentacyclo[,7.010,15.016,21]nonacosa-1(26),3(29),4,6,10,12,14,16,18,20,24,27-dodecaene-4,12-diol [ACD/IUPAC Name]
19-Méthoxy-2-oxapentacyclo[,7.010,15.016,21]nonacosa-1(26),3(29),4,6,10,12,14,16,18,20,24,27-dodécaène-4,12-diol [French] [ACD/IUPAC Name]
Plagiochin D
112923-44-1 [RN]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 645.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±0.0 kJ/mol
Flash Point: 343.9±0.0 °C
Index of Refraction: 1.631
Molar Refractivity: 128.9±0.0 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 808675.81
ACD/KOC (pH 5.5): 589292.50
ACD/LogD (pH 7.4): 8.07
ACD/BCF (pH 7.4): 796622.81
ACD/KOC (pH 7.4): 580509.31
Polar Surface Area: 59 Å2
Polarizability: 51.1±0.0 10-24cm3
Surface Tension: 50.6±0.0 dyne/cm
Molar Volume: 361.8±0.0 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) =  8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-016  (Modified Grain method)
    Subcooled liquid VP: 2.12E-013 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):  2.08e-005
       log Kow used: 8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-016  atm-m3/mole
   Group Method:   1.51E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.66  (KowWin est)
  Log Kaw used:  -13.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2529
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9272  (months      )
   Biowin4 (Primary Survey Model) :   3.1745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1891
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4538
 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):  2.83E-011 Pa (2.12E-013 mm Hg)
  Log Koa (Koawin est  ): 22.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  7.46E+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 = 149.6376 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  3.41E+008
      Log Koc:  8.533 

 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 = 2.533 (BCF = 341)
       log Kow used: 8.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.12E+011  hours   (3.383E+010 days)
    Half-Life from Model Lake : 8.858E+012  hours   (3.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00972         1.72         1000       
   Water     1.29            1.44e+003    1000       
   Soil      35.1            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 5.25e+003 hr


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