ChemSpider 2D Image | N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanesulfonamide | C19H22N4O2S

N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanesulfonamide

  • Molecular FormulaC19H22N4O2S
  • Average mass370.469 Da
  • Monoisotopic mass370.146332 Da
  • ChemSpider ID2241547

More details:

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

Methanesulfonamide, N-[1,2,3,4-tetrahydro-2-(1-phenylethyl)pyrazino[1,2-a]benzimidazol-8-yl]- [ACD/Index Name]
N-[2-(1-Phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methanesulfonamide [ACD/IUPAC Name]
N-[2-(1-Phényléthyl)-1,2,3,4-tétrahydropyrazino[1,2-a]benzimidazol-8-yl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]methansulfonamid [German] [ACD/IUPAC Name]
N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanesulfonamide
(methylsulfonyl)[2-(phenylethyl)piperazino[1,2-a]benzimidazol-8-yl]amine
727999-72-6 [RN]
N-[2-(1-Phenyl-ethyl)-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrazin-8-yl]-methanesulfonamide

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

A3822/0162275 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.2±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 14.56
    ACD/KOC (pH 5.5): 153.01
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 25.32
    ACD/KOC (pH 7.4): 266.00
    Polar Surface Area: 76 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 273.9±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    Subcooled liquid VP: 6.02E-010 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):  433.4
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  397.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.0644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1477  (months      )
   Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4343
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1574
 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):  8.03E-008 Pa (6.02E-010 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.4151 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.809 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.586E+004
      Log Koc:  4.982 

 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 = 1.138 (BCF = 13.75)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+010  hours   (1.072E+009 days)
    Half-Life from Model Lake : 2.807E+011  hours   (1.169E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000617        0.827        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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