ChemSpider 2D Image | MFCD01540756 | C19H18N2O2

MFCD01540756

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID581702

More details:






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

1H-Perimidine, 2-(2,3-dimethoxyphenyl)-2,3-dihydro- [ACD/Index Name]
2-(2,3-Dimethoxyphenyl)-2,3-dihydro-1H-perimidin [German] [ACD/IUPAC Name]
2-(2,3-Dimethoxyphenyl)-2,3-dihydro-1H-perimidine [ACD/IUPAC Name]
2-(2,3-Dimethoxy-phenyl)-2,3-dihydro-1H-perimidine
2-(2,3-Diméthoxyphényl)-2,3-dihydro-1H-périmidine [French] [ACD/IUPAC Name]
MFCD01540756
1-(2,3-dihydroperimidin-2-yl)-2,3-dimethoxybenzene
3-(2,3-dimethoxyphenyl)-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
305352-47-0 [RN]
AC1LDK6P
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12545007 [DBID]
BAS 00922252 [DBID]
ChemDiv1_021981 [DBID]
EU-0072173 [DBID]
ZINC00028674 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 524.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 210.8±19.6 °C
Index of Refraction: 1.631
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.34
ACD/KOC (pH 5.5): 934.68
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.72
ACD/KOC (pH 7.4): 938.29
Polar Surface Area: 43 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 256.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-007 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):  6.343
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -9.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3980
   Biowin2 (Non-Linear Model)     :   0.3409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1360  (months      )
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0592
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3484
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.5804 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.621 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+005
      Log Koc:  5.104 

 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 = 1.229 (BCF = 16.95)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+008  hours   (4.547E+006 days)
    Half-Life from Model Lake : 1.191E+009  hours   (4.961E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.000316        0.621        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 2.35e+003 hr




                    

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