InChI=1/C22H21NO2/c1-23-20-10-6-4-8-18(20)22(25-3,19-9-5-7-11-21(19)23)16-12-14-17(24-2)15-13-16/h4-15H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	202128
Empirical Formula:	C₂₂H₂₁NO₂
Molecular Weight:	331.4076
Nominal Mass:	331 Da
Average Mass:	331.4076 Da
Monoisotopic Mass:	331.157229 Da

Systematic Name:

9-methoxy-9-(4-methoxyphenyl)-10-methyl-9,10-dihydroacridine

SMILES:

O(c1ccc(cc1)C4(OC)c2c(cccc2)N(c3c4cccc3)C)C Copy

InChI:

InChI=1/C22H21NO2/c1-23-20-10-6-4-8-18(20)22(25-3,19-9-5-7-11-21(19)23)16-12-14-17(24-2)15-13-16/h4-15H,1-3H3 Copy

InChIKey:

MCCPYENOBGENLI-UHFFFAOYAI

Std. InChI:

InChI=1S/C22H21NO2/c1-23-20-10-6-4-8-18(20)22(25-3,19-9-5-7-11-21(19)23)16-12-14-17(24-2)15-13-16/h4-15H,1-3H3 Copy

Std. InChIKey:

MCCPYENOBGENLI-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.70	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	21.7 Å²
Index of Refraction:	1.649	Molar Refractivity:	100 cm³
Molar Volume:	274.3 cm³	Polarizability:	39.64 10^-24cm³
Surface Tension:	52.9 dyne/cm	Density:	1.2 g/cm³
Flash Point:	149 °C	Enthalpy of Vaporization:	71.2 kJ/mol
Boiling Point:	452.7 °C at 760 mmHg	Vapour Pressure:	2.19E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.02076
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.323E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -7.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0149
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9331  (months      )
   Biowin4 (Primary Survey Model) :   2.9955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0055
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0361
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.9240 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.05E+004
      Log Koc:  4.312 

 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 = 3.336 (BCF = 2169)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+006  hours   (9.119E+004 days)
    Half-Life from Model Lake : 2.388E+007  hours   (9.948E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00284         1.27         1000       
   Water     5.41            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  27.5            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

SimBioSys LASSO