ChemSpider 2D Image | (E)-1-[4-(Pentyloxy)phenyl]-N-[4-(9H-xanthen-9-yl)phenyl]methanimine | C31H29NO2

(E)-1-[4-(Pentyloxy)phenyl]-N-[4-(9H-xanthen-9-yl)phenyl]methanimine

  • Molecular FormulaC31H29NO2
  • Average mass447.568 Da
  • Monoisotopic mass447.219818 Da
  • ChemSpider ID2803957

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[4-(Pentyloxy)phenyl]-N-[4-(9H-xanthen-9-yl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-[4-(Pentyloxy)phenyl]-N-[4-(9H-xanthen-9-yl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-[4-(Pentyloxy)phényl]-N-[4-(9H-xanthén-9-yl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-[4-(pentyloxy)phenyl]methylene]-4-(9H-xanthen-9-yl)- [ACD/Index Name]
(E)-N-(4-(pentyloxy)benzylidene)-4-(9H-xanthen-9-yl)aniline
352523-64-9 [RN]
N-[4-(pentyloxy)benzylidene]-N-[4-(9H-xanthen-9-yl)phenyl]amine
RSPISSRYNJRGCJ-UHFFFAOYSA-N

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

AG-690/36164022 [DBID]
ZINC08434834 [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: 574.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 240.1±22.6 °C
    Index of Refraction: 1.598
    Molar Refractivity: 138.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.95
    ACD/LogD (pH 5.5): 8.20
    ACD/BCF (pH 5.5): 998467.31
    ACD/KOC (pH 5.5): 679789.69
    ACD/LogD (pH 7.4): 8.21
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 699183.44
    Polar Surface Area: 31 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 405.4±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) =  8.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  2.932e-006
       log Kow used: 8.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4383e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.363E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.91  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9614
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6764
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  378 
   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 =  60.4319 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.327E+008
      Log Koc:  8.920 

 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 = 2.190 (BCF = 154.8)
       log Kow used: 8.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.602E+004  hours   (4001 days)
    Half-Life from Model Lake : 1.048E+006  hours   (4.365E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0506          4.25         1000       
   Water     1.85            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.24e+003 hr

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