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ChemSpider 2D Image | 2-Methyl-9-acridinecarbaldehyde | C15H11NO

2-Methyl-9-acridinecarbaldehyde

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID2006332

More details:






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

274-594-7 [EINECS]
2-Methyl-9-acridincarbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-9-acridinecarbaldehyde [ACD/IUPAC Name]
2-Méthyl-9-acridinecarbaldéhyde [French] [ACD/IUPAC Name]
2-Methyl-9-acridinecarboxaldehyde
2-methylacridine-9-carbaldehyde
70401-29-5 [RN]
9-Acridinecarboxaldehyde, 2-methyl- [ACD/Index Name]
MFCD00005031 [MDL number]
2-methylacridine-10-carboxaldehyde
More...

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

220604_ALDRICH [DBID]
AQ-344/43099845 [DBID]
ZINC04100751 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 428.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 218.3±28.6 °C
Index of Refraction: 1.733
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.09
ACD/KOC (pH 5.5): 2087.62
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.83
ACD/KOC (pH 7.4): 2092.73
Polar Surface Area: 30 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 178.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  2.292
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-010  atm-m3/mole
   Group Method:   2.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -8.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5643
   Biowin6 (MITI Non-Linear Model):   0.5075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1197 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6799
      Log Koc:  3.832 

 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 = 2.059 (BCF = 114.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.905E+005  hours   (1.627E+004 days)
    Half-Life from Model Lake : 4.261E+006  hours   (1.775E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0163          6.91         1000       
   Water     11.9            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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