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Search term: WBUMHJSAUGBRFY-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 3-(4-Ethoxyphenyl)-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrimido[6,1-a]isoquinoline-1-carbonitrile | C23H25N3O3

3-(4-Ethoxyphenyl)-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrimido[6,1-a]isoquinoline-1-carbonitrile

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID925153

More details:






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

2H-Pyrimido[6,1-a]isoquinoline-1-carbonitrile, 3-(4-ethoxyphenyl)-3,4,6,7-tetrahydro-9,10-dimethoxy- [ACD/Index Name]
3-(4-Ethoxyphenyl)-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrimido[6,1-a]isochinolin-1-carbonitril [German] [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-9,10-diméthoxy-3,4,6,7-tétrahydro-2H-pyrimido[6,1-a]isoquinoléine-1-carbonitrile [French] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrimido[6,1-a]isoquinoline-1-carbonitrile [ACD/IUPAC Name]
9-(4-ethoxyphenyl)-2,3-dimethoxy-5,6,7,8,9,10-hexahydropyrimidino[6,1-a]isoquinoline-11-carbonitrile

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

BAS 06503212 [DBID]
ZINC00801716 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.0±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1171.36
ACD/KOC (pH 5.5): 5472.15
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1171.46
ACD/KOC (pH 7.4): 5472.60
Polar Surface Area: 58 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 308.0±5.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-011  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  75.93
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4929  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1386
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0467
 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):  1.11E-006 Pa (8.31E-009 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.9193 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.024 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.451E+004
      Log Koc:  4.538 

 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 = 1.465 (BCF = 29.19)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.107E+009  hours   (2.961E+008 days)
    Half-Life from Model Lake : 7.753E+010  hours   (3.23E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       5.93e-005       0.849        1000       
   Water     8.36            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.85e+003 hr




                    

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