ChemSpider 2D Image | 8,9,10-Trimethoxy-6,7,15,16-tetradehydrogalanthan-6-ium | C18H22NO3

8,9,10-Trimethoxy-6,7,15,16-tetradehydrogalanthan-6-ium

  • Molecular FormulaC18H22NO3
  • Average mass300.372 Da
  • Monoisotopic mass300.159424 Da
  • ChemSpider ID350520

  • Charge - Charge

More details:

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

8,9,10-Trimethoxy-6,7,15,16-tetradehydrogalanthan-6-ium [German] [ACD/IUPAC Name]
8,9,10-Trimethoxy-6,7,15,16-tetradehydrogalanthan-6-ium [ACD/IUPAC Name]
8,9,10-Triméthoxy-6,7,15,16-tétradéhydrogalanthan-6-ium [French] [ACD/IUPAC Name]
Pyrrolo[3,2,1-de]phenanthridinium, 1,2,3,3a,4,5-hexahydro-8,9,10-trimethoxy- [ACD/Index Name]

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

NCI60_035855 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.42
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.08
Polar Surface Area: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 4.84E-006 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):  3.641
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1096
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2113  (months      )
   Biowin4 (Primary Survey Model) :   3.5087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4353
   Biowin6 (MITI Non-Linear Model):   0.3110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2573
 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):  0.000645 Pa (4.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  0.0482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9817 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.171E+005
      Log Koc:  5.068 

 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 = 2.479 (BCF = 301.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+005  hours   (2.517E+004 days)
    Half-Life from Model Lake : 6.589E+006  hours   (2.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00731         1.22         1000       
   Water     9.35            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement