ChemSpider 2D Image | 11-{(E)-[6-Chloro-2-(4-methylphenyl)-4H-chromen-4-ylidene]amino}undecanoic acid | C27H32ClNO3

11-{(E)-[6-Chloro-2-(4-methylphenyl)-4H-chromen-4-ylidene]amino}undecanoic acid

  • Molecular FormulaC27H32ClNO3
  • Average mass454.001 Da
  • Monoisotopic mass453.207062 Da
  • ChemSpider ID1283299

  • Double-bond stereo - Double-bond stereo

More details:

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

11-{(E)-[6-Chlor-2-(4-methylphenyl)-4H-chromen-4-yliden]amino}undecansäure [German] [ACD/IUPAC Name]
11-{(E)-[6-Chloro-2-(4-methylphenyl)-4H-chromen-4-ylidene]amino}undecanoic acid [ACD/IUPAC Name]
11-{[(4E)-6-Chloro-2-(4-methylphenyl)-4H-chromen-4-ylidene]amino}undecanoic acid
Acide 11-{(E)-[6-chloro-2-(4-méthylphényl)-4H-chromén-4-ylidène]amino}undécanoïque [French] [ACD/IUPAC Name]
Undecanoic acid, 11-[[(4E)-6-chloro-2-(4-methylphenyl)-4H-1-benzopyran-4-ylidene]amino]- [ACD/Index Name]
(E)-11-((6-chloro-2-(p-tolyl)-4H-chromen-4-ylidene)amino)undecanoic acid
12-[6-chloro-2-(4-methylphenyl)chromen-4-ylidene]-12-azadodecanoic acid
781653-27-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.5±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 129.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 17515.71
ACD/KOC (pH 5.5): 20970.17
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 361.80
ACD/KOC (pH 7.4): 433.16
Polar Surface Area: 59 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 395.5±7.0 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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6E-010 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):  6.492e-005
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9169e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases-acid
       Surfactants-anionic-acid
       Vinyl/Allyl Halides-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -6.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2000
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1384
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0367
 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):  8E-008 Pa (6E-010 mm Hg)
  Log Koa (Koawin est  ): 15.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.5 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9592 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.422E+005
      Log Koc:  5.646 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+005  hours   (9400 days)
    Half-Life from Model Lake : 2.461E+006  hours   (1.025E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0157          1.09         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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