ChemSpider 2D Image | N-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]ethyl}-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide | C27H34N6O3

N-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]ethyl}-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide

  • Molecular FormulaC27H34N6O3
  • Average mass490.597 Da
  • Monoisotopic mass490.269226 Da
  • ChemSpider ID2486742

More details:

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

Furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazine-7(8H)-acetamide, N-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethyl]-5-ethyl-α-methyl-8-oxo- [ACD/Index Name]
N-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]ethyl}-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamid [German] [ACD/IUPAC Name]
N-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]ethyl}-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide [ACD/IUPAC Name]
N-{2-[4-(2,3-Diméthylphényl)-1-pipérazinyl]éthyl}-2-(5-éthyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide [French] [ACD/IUPAC Name]
cid_3235665
N-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl}-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide

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

ChemDiv3_011270 [DBID]
MLS000093991 [DBID]
SMR000029605 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 138.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 22.43
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 44.49
ACD/KOC (pH 7.4): 479.94
Polar Surface Area: 86 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 374.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-017  (Modified Grain method)
    Subcooled liquid VP: 9.86E-014 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):  0.5619
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.203E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -17.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4229
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4015  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6323  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4809
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9247
 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):  1.31E-011 Pa (9.86E-014 mm Hg)
  Log Koa (Koawin est  ): 20.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+005 
       Octanol/air (Koa) model:  1.51E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.9186 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.619E+006
      Log Koc:  6.209 

 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 = 2.154 (BCF = 142.6)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.357E+015  hours   (2.649E+014 days)
    Half-Life from Model Lake : 6.935E+016  hours   (2.89E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       7.72e-006       0.711        1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.862           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

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