ChemSpider 2D Image | (1,6-Dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)(3,4,5-trimethoxyphenyl)methanone | C19H24N2O4

(1,6-Dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)(3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID4101553

More details:

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

(1,6-Dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)(3,4,5-trimethoxyphenyl)methanone
(1,6-Dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)(3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(1,6-Dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
(1,6-Diméthyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)(3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3,4-dihydro-1,6-dimethylpyrrolo[1,2-a]pyrazin-2(1H)-yl)(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
1,6-dimethyl-2-(3,4,5-trimethoxybenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
1,6-dimethyl-2-(3,4,5-trimethoxybenzoyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
1,6-dimethylpyrrolo[2,1-c]piperazin-2-yl 3,4,5-trimethoxyphenyl ketone
697232-70-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3622/0153606 [DBID]
BAS 14051171 [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: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.24
ACD/KOC (pH 5.5): 1072.75
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.24
ACD/KOC (pH 7.4): 1072.75
Polar Surface Area: 53 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 286.9±7.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  82.97
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2441
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1346  (months      )
   Biowin4 (Primary Survey Model) :   3.7191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5055
   Biowin6 (MITI Non-Linear Model):   0.2764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4765
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 15.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6051 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.884E+004
      Log Koc:  4.275 

 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 = 1.019 (BCF = 10.45)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+011  hours   (1.094E+010 days)
    Half-Life from Model Lake : 2.863E+012  hours   (1.193E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.34e-007       1.11         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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