ChemSpider 2D Image | MFCD01540753 | C25H22N2O2

MFCD01540753

  • Molecular FormulaC25H22N2O2
  • Average mass382.454 Da
  • Monoisotopic mass382.168121 Da
  • ChemSpider ID2376475

More details:

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

1H-Perimidine, 2,3-dihydro-2-[3-methoxy-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-(4-(BENZYLOXY)-3-METHOXYPHENYL)-2,3-DIHYDRO-1H-PERIMIDINE
2-(4-Benzyloxy-3-methoxy-phenyl)-2,3-dihydro-1H-perimidine
2-[4-(Benzyloxy)-3-methoxyphenyl]-2,3-dihydro-1H-perimidin [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-methoxyphenyl]-2,3-dihydro-1H-perimidine [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-méthoxyphényl]-2,3-dihydro-1H-périmidine [French] [ACD/IUPAC Name]
MFCD01540753
2-(3-methoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine
3-[4-(benzyloxy)-3-methoxyphenyl]-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
305352-45-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12545004 [DBID]
BAS 00922247 [DBID]
EU-0038818 [DBID]
ZINC04311634 [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: 619.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 251.6±21.0 °C
    Index of Refraction: 1.651
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1682.26
    ACD/KOC (pH 5.5): 7082.72
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1688.90
    ACD/KOC (pH 7.4): 7110.68
    Polar Surface Area: 43 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 317.6±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.07694
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.181E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4899
   Biowin2 (Non-Linear Model)     :   0.5148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9898  (months      )
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3006
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5352
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 14.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.2933 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.193 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.009E+006
      Log Koc:  6.700 

 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 = 2.544 (BCF = 350.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+009  hours   (6.294E+007 days)
    Half-Life from Model Lake : 1.648E+010  hours   (6.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00238         0.606        1000       
   Water     8.87            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  4.42            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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