ChemSpider 2D Image | 9-Methoxyacridine | C14H11NO

9-Methoxyacridine

  • Molecular FormulaC14H11NO
  • Average mass209.243 Da
  • Monoisotopic mass209.084061 Da
  • ChemSpider ID89783

More details:

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

9-Acridinyl methyl ether
9-Methoxyacridin [German] [ACD/IUPAC Name]
9-Methoxyacridine [ACD/IUPAC Name]
9-Methoxy-acridine
9-Méthoxyacridine [French] [ACD/IUPAC Name]
Acridine, 9-methoxy- [ACD/Index Name]
10228-90-7 [RN]
1028-39-3 [RN]
9-methoxy acridine
9-METHOXYACRIDINE|9-METHOXYACRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09538325 [DBID]
NSC 221435 [DBID]
NSC221435 [DBID]
ZINC03944976 [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: 384.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 139.7±10.6 °C
Index of Refraction: 1.688
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 35.99
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 153.37
ACD/KOC (pH 7.4): 1080.24
Polar Surface Area: 22 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 174.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 8.81E-005 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):  3.803
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-009  atm-m3/mole
   Group Method:   3.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.747E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.2294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 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):  0.0117 Pa (8.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  0.00379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00914 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.513E+004
      Log Koc:  4.180 

 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 = 1.918 (BCF = 82.72)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2632  hours   (109.7 days)
    Half-Life from Model Lake : 2.883E+004  hours   (1201 days)

 Removal In Wastewater Treatment:
    Total removal:              10.96  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0566          1.28         1000       
   Water     18.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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