ChemSpider 2D Image | MFCD01038704 | C24H20N2O

MFCD01038704

  • Molecular FormulaC24H20N2O
  • Average mass352.428 Da
  • Monoisotopic mass352.157562 Da
  • ChemSpider ID1508343

More details:

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

1H-Perimidine, 2,3-dihydro-2-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-(4-(BENZYLOXY)PHENYL)-2,3-DIHYDRO-1H-PERIMIDINE
2-(4-Benzyloxy-phenyl)-2,3-dihydro-1H-perimidine
2-[4-(Benzyloxy)phenyl]-2,3-dihydro-1H-perimidin [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)phenyl]-2,3-dihydro-1H-perimidine [ACD/IUPAC Name]
2-[4-(Benzyloxy)phényl]-2,3-dihydro-1H-périmidine [French] [ACD/IUPAC Name]
MFCD01038704
1-(2,3-dihydroperimidin-2-yl)-4-(phenylmethoxy)benzene
2-(4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine
3-[4-(benzyloxy)phenyl]-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00922233 [DBID]
BIM-0027238.P001 [DBID]
CBMicro_027487 [DBID]
ZINC02373085 [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: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 244.3±21.0 °C
    Index of Refraction: 1.668
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2456.63
    ACD/KOC (pH 5.5): 9275.90
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2477.24
    ACD/KOC (pH 7.4): 9353.74
    Polar Surface Area: 33 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 293.6±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-011  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.04977
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.817E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3723
   Biowin2 (Non-Linear Model)     :   0.1465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3987
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7291
 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):  9.23E-007 Pa (6.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.2104 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.052 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.893E+006
      Log Koc:  6.838 

 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 = 2.880 (BCF = 758.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.587E+007  hours   (3.578E+006 days)
    Half-Life from Model Lake : 9.368E+008  hours   (3.903E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00621         0.635        1000       
   Water     8.81            1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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