ChemSpider 2D Image | 9-(Hydroxymethyl)-10(1H)-acridinecarboxamide | C15H14N2O2

9-(Hydroxymethyl)-10(1H)-acridinecarboxamide

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID119185

More details:






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

10(1H)-Acridinecarboxamide, 9-(hydroxymethyl)- [ACD/Index Name]
9-(Hydroxymethyl)-10(1H)-acridincarboxamid [German] [ACD/IUPAC Name]
9-(Hydroxymethyl)-10(1H)-acridinecarboxamide [ACD/IUPAC Name]
9-(Hydroxyméthyl)-10(1H)-acridinecarboxamide [French] [ACD/IUPAC Name]
10(9H)-Acridinecarboxamide, 9-(hydroxymethyl)- [ACD/Index Name]
68011-71-2 [RN]
68797-46-6 [RN]
9-(HYDROXYMETHYL)-1,10-DIHYDROACRIDINE-10-CARBOXAMIDE
9-(Hydroxymethyl)-10(9H)-acridinecarboxamide [ACD/IUPAC Name]
9-(hydroxymethyl)-1H-acridine-10-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 523.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.2±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.03
ACD/KOC (pH 5.5): 242.15
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.03
ACD/KOC (pH 7.4): 242.15
Polar Surface Area: 67 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 184.0±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 7.76E-009 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):  1129
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3049.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.594E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7852
   Biowin2 (Non-Linear Model)     :   0.6261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7972  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2725
 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):  1.03E-006 Pa (7.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3065 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.807526 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.007 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.6
      Log Koc:  2.192 

 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 = -0.180 (BCF = 0.6605)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.565E+009  hours   (3.569E+008 days)
    Half-Life from Model Lake : 9.344E+010  hours   (3.893E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000314        0.0633       1000       
   Water     29.2            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 637 hr




                    

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