Found 888 results

Search term: MF = 'C_{21}H_{17}NO_{2}'
ChemSpider 2D Image | 4-Benzylidene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid | C21H17NO2

4-Benzylidene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

  • Molecular FormulaC21H17NO2
  • Average mass315.365 Da
  • Monoisotopic mass315.125916 Da
  • ChemSpider ID5018722

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Benzyliden-1,2,3,4-tetrahydro-9-acridincarbonsäure [German] [ACD/IUPAC Name]
(4E)-4-Benzylidene-1,2,3,4-tetrahydro-9-acridinecarboxylic acid [ACD/IUPAC Name]
(4E)-4-Benzylidene-1,2,3,4-tetrahydroacridine-9-carboxylic acid
22320-39-4 [RN]
4-Benzylidene-1,2,3,4-tetrahydro-acridine-9-carboxylic acid
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-4-(phenylmethylene)-, (4E)- [ACD/Index Name]
Acide (4E)-4-benzylidène-1,2,3,4-tétrahydro-9-acridinecarboxylique [French] [ACD/IUPAC Name]
MFCD03152638 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.722
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 36.06
ACD/KOC (pH 5.5): 86.67
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 9.05
ACD/KOC (pH 7.4): 21.76
Polar Surface Area: 50 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 243.9±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-010  (Modified Grain method)
    Subcooled liquid VP: 3.59E-008 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):  0.139
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -10.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0256
 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):  4.79E-006 Pa (3.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  9.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9947 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.297E+005
      Log Koc:  5.113 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.229E+009  hours   (1.345E+008 days)
    Half-Life from Model Lake : 3.523E+010  hours   (1.468E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       5.1e-005        0.158        1000       
   Water     4.51            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  40.8            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement