ChemSpider 2D Image | N,N-Diethyl-1,2,3,4-tetrahydro-9-acridinecarboxamide | C18H22N2O

N,N-Diethyl-1,2,3,4-tetrahydro-9-acridinecarboxamide

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID21969

More details:

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

1,2,3,4-Tetrahydro-acridine-9-carboxylic acid diethylamide
7101-57-7 [RN]
9-Acridinecarboxamide, N,N-diethyl-1,2,3,4-tetrahydro- [ACD/Index Name]
N,N-Diethyl-1,2,3,4-tetrahydro-9-acridincarboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-1,2,3,4-tetrahydro-9-acridinecarboxamide [ACD/IUPAC Name]
N,N-Diéthyl-1,2,3,4-tétrahydro-9-acridinecarboxamide [French] [ACD/IUPAC Name]
5-22-03-00350 [Beilstein]
Acridine-9-carboxamide, 1,2,3,4-tetrahydro-N,N-diethyl-
Acridine-9-carboxamide, N,N-diethyl-1,2,3,4-tetrahydro-
Ketone, diethylamino(1,2,3,4-tetrahydro-9-acridinyl)
More...

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

BAS 01125999 [DBID]
BRN 0238365 [DBID]
EU-0047365 [DBID]
IFLab1_004990 [DBID]
ZINC00091339 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 190.86
ACD/KOC (pH 5.5): 1351.45
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.74
ACD/KOC (pH 7.4): 1909.96
Polar Surface Area: 33 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 251.9±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  8.411
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9326
   Biowin2 (Non-Linear Model)     :   0.9450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0593
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7043
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8851 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.257E+004
      Log Koc:  4.629 

 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 = 2.245 (BCF = 175.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.334E+008  hours   (1.806E+007 days)
    Half-Life from Model Lake : 4.728E+009  hours   (1.97E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.76e-005       5.15         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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