Found 22153 results

Search term: MF = 'C_{19}H_{21}N_{3}O_{3}'
ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1-piperazinecarboxamide | C19H21N3O3

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1-piperazinecarboxamide

  • Molecular FormulaC19H21N3O3
  • Average mass339.388 Da
  • Monoisotopic mass339.158295 Da
  • ChemSpider ID1216617

More details:

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

1-Piperazinecarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-phényl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-Phenyl-piperazine-1-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
865659-66-1 [RN]
MFCD04125246 [MDL number]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperazine-1-carboxamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyltetrahydro-1(2H)-pyrazinecarboxamide

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

MLS000547304 [DBID]
SMR000180402 [DBID]
ZINC01386674 [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: 569.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.25
ACD/KOC (pH 5.5): 572.30
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.92
ACD/KOC (pH 7.4): 579.98
Polar Surface Area: 54 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 260.3±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-010  (Modified Grain method)
    Subcooled liquid VP: 2.82E-008 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):  697.1
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51294 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1859
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1990  (months      )
   Biowin4 (Primary Survey Model) :   3.0555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9529
 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):  3.76E-006 Pa (2.82E-008 mm Hg)
  Log Koa (Koawin est  ): 13.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  6.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.0365 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.782 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.1
      Log Koc:  2.094 

 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 = 0.213 (BCF = 1.633)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.704E+010  hours   (3.21E+009 days)
    Half-Life from Model Lake : 8.405E+011  hours   (3.502E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.39e-006       0.56         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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