ChemSpider 2D Image | MFCD01540747 | C19H18N2O2

MFCD01540747

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID2376474

More details:

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

2-(2,3-Dihydro-1H-perimidin-2-yl)-6-ethoxyphenol [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-perimidin-2-yl)-6-ethoxyphenol [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-perimidin-2-yl)-6-ethoxy-phenol
2-(2,3-Dihydro-1H-périmidin-2-yl)-6-éthoxyphénol [French] [ACD/IUPAC Name]
MFCD01540747
Phenol, 2-(2,3-dihydro-1H-perimidin-2-yl)-6-ethoxy- [ACD/Index Name]
2-(2,3-dihydroperimidin-2-yl)-6-ethoxyphenol
2-{2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}-6-ethoxyphenol
307330-02-5 [RN]
AC1MK26P
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37244019 [DBID]
BAS 00922236 [DBID]
ChemDiv1_022111 [DBID]
EU-0072232 [DBID]
ZINC04116662 [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: 508.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 261.4±30.1 °C
    Index of Refraction: 1.659
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.28
    ACD/KOC (pH 5.5): 872.94
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.85
    ACD/KOC (pH 7.4): 868.78
    Polar Surface Area: 54 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 247.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  4.358
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.713E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3819
   Biowin2 (Non-Linear Model)     :   0.1193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1412
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3402
 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):  1.16E-006 Pa (8.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.2261 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.819 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.335E+005
      Log Koc:  5.727 

 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 = 1.376 (BCF = 23.77)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.679E+010  hours   (1.95E+009 days)
    Half-Life from Model Lake : 5.105E+011  hours   (2.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       2.44e-005       0.627        1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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