ChemSpider 2D Image | Diallyl (9-oxo-9,10-dihydroacridine-3,6-diyl)biscarbamate | C21H19N3O5

Diallyl (9-oxo-9,10-dihydroacridine-3,6-diyl)biscarbamate

  • Molecular FormulaC21H19N3O5
  • Average mass393.393 Da
  • Monoisotopic mass393.132477 Da
  • ChemSpider ID4186805

More details:

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

(9-Oxo-9,10-dihydroacridine-3,6-diyl)biscarbamate de diallyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-(9,10-dihydro-9-oxo-3,6-acridinediyl)bis-, di-2-propen-1-yl ester [ACD/Index Name]
Diallyl (9-oxo-9,10-dihydroacridine-3,6-diyl)biscarbamate [ACD/IUPAC Name]
Diallyl-(9-oxo-9,10-dihydroacridin-3,6-diyl)biscarbamat [German] [ACD/IUPAC Name]
2,7-Bis(alloxycarbonylamino)-9(10H)acridine
887353-18-6 [RN]
diallyl (9-oxo-9,10-dihydroacridine-3,6-diyl)dicarbamate
PROP-2-EN-1-YL N-(9-OXO-6-{[(PROP-2-EN-1-YLOXY)CARBONYL]AMINO}-10H-ACRIDIN-3-YL)CARBAMATE
PROP-2-EN-1-YL N-(9-OXO-6-{[(PROP-2-EN-1-YLOXY)CARBONYL]AMINO}-9,10-DIHYDROACRIDIN-3-YL)CARBAMATE
prop-2-enyl N-[9-oxo-6-(prop-2-enoxycarbonylamino)-10H-acridin-3-yl]carbamate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 692.62
    ACD/KOC (pH 5.5): 3756.89
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 692.62
    ACD/KOC (pH 7.4): 3756.88
    Polar Surface Area: 106 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 293.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-011  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  0.8822
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -14.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4924
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0790  (months      )
   Biowin4 (Primary Survey Model) :   3.5368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3999
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7954
 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):  1.16E-006 Pa (8.72E-009 mm Hg)
  Log Koa (Koawin est  ): 17.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58 
       Octanol/air (Koa) model:  6.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.5664 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.442 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9978
      Log Koc:  3.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.555E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.182  days   
  Kb Half-Life at pH 7:       2.907  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.688 (BCF = 4.878)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+013  hours   (6.268E+011 days)
    Half-Life from Model Lake : 1.641E+014  hours   (6.837E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5.99e-008       0.904        1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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