ChemSpider 2D Image | Neoquassin | C22H30O6

Neoquassin

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID65780

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

16-Hydroxy-2,12-dimethoxypicrasa-2,12-dien-1,11-dion [German] [ACD/IUPAC Name]
16-Hydroxy-2,12-dimethoxypicrasa-2,12-diene-1,11-dione [ACD/IUPAC Name]
16-Hydroxy-2,12-diméthoxypicrasa-2,12-diène-1,11-dione [French] [ACD/IUPAC Name]
76-77-7 [RN]
Neoquassin
Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy- [ACD/Index Name]
Neoquassine
Nigakihemiacetal B
Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy- (9CI)
Simalikahemiacetal A

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

9MQ0P9426V [DBID]
UNII:9MQ0P9426V [DBID]
AIDS011379 [DBID]
AIDS-011379 [DBID]
C08771 [DBID]
NSC 139168 [DBID]
NSC139168 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 195.5±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.31
ACD/KOC (pH 5.5): 371.26
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.30
ACD/KOC (pH 7.4): 371.25
Polar Surface Area: 82 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 314.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    MP  (exp database):  227 deg C
    Subcooled liquid VP: 3.98E-010 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):  3185
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1297.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -13.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6759
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.0333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2095
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8094
 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):  5.31E-008 Pa (3.98E-010 mm Hg)
  Log Koa (Koawin est  ): 14.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.5 
       Octanol/air (Koa) model:  66.7 
   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 = 328.5957 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.436 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.656250 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.687 Min
   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    :  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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+012  hours   (1.199E+011 days)
    Half-Life from Model Lake :  3.14E+013  hours   (1.308E+012 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       2.33e-005       0.353        1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement