ChemSpider 2D Image | 4-(2-Phenyl-4-p-tolyl-4H-chromen-3-ylmethyl)-morpholine | C27H27NO2

4-(2-Phenyl-4-p-tolyl-4H-chromen-3-ylmethyl)-morpholine

  • Molecular FormulaC27H27NO2
  • Average mass397.509 Da
  • Monoisotopic mass397.204193 Da
  • ChemSpider ID2140757

More details:

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

4-((2-phenyl-4-p-tolyl-4H-chromen-3-yl)methyl)morpholine
4-(2-Phenyl-4-p-tolyl-4H-chromen-3-ylmethyl)-morpholine
4-{[4-(4-Methylphenyl)-2-phenyl-4H-chromen-3-yl]methyl}morpholin [German] [ACD/IUPAC Name]
4-{[4-(4-Methylphenyl)-2-phenyl-4H-chromen-3-yl]methyl}morpholine [ACD/IUPAC Name]
4-{[4-(4-Méthylphényl)-2-phényl-4H-chromén-3-yl]méthyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[4-(4-methylphenyl)-2-phenyl-4H-1-benzopyran-3-yl]methyl]- [ACD/Index Name]
4-[[4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methyl]morpholine
439126-61-1 [RN]
RYNRCKKXZWKYSH-UHFFFAOYSA-N

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

AE-848/82196019 [DBID]
BAS 00834986 [DBID]
EU-0037604 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 169.0±18.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 119.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 518.92
    ACD/KOC (pH 5.5): 1097.44
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 13022.44
    ACD/KOC (pH 7.4): 27540.60
    Polar Surface Area: 22 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 343.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.5533
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3750
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8714  (months      )
   Biowin4 (Primary Survey Model) :   2.9214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0918
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2476
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  88.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.4172 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.069 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   443.625000 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.618E+006
      Log Koc:  6.209 

 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 = 3.598 (BCF = 3959)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.507E+007  hours   (1.878E+006 days)
    Half-Life from Model Lake : 4.917E+008  hours   (2.049E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000821        0.0579       1000       
   Water     4.84            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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