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Search term: MF = 'C_{22}H_{33}N_{5}O_{2}S'
ChemSpider 2D Image | N-[3-(4-Ethyl-1-piperazinyl)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide | C22H33N5O2S

N-[3-(4-Ethyl-1-piperazinyl)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

  • Molecular FormulaC22H33N5O2S
  • Average mass431.595 Da
  • Monoisotopic mass431.235504 Da
  • ChemSpider ID20338667

More details:

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

N-[3-(4-Ethyl-1-piperazinyl)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-carboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Ethyl-1-piperazinyl)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide [ACD/IUPAC Name]
N-[3-(4-Éthyl-1-pipérazinyl)propyl]-3-méthyl-4-oxo-4,6,7,8,9,10-hexahydrothiéno[2',3':4,5]pyrimido[1,2-a]azépine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide, N-[3-(4-ethyl-1-piperazinyl)propyl]-4,6,7,8,9,10-hexahydro-3-methyl-4-oxo- [ACD/Index Name]

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: 1.675
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 28.32
Polar Surface Area: 96 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 321.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.46E-012 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):  39.07
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -16.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6065
   Biowin2 (Non-Linear Model)     :   0.1671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5525  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0712
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8769
 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):  9.95E-010 Pa (7.46E-012 mm Hg)
  Log Koa (Koawin est  ): 18.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+003 
       Octanol/air (Koa) model:  1.85E+006 
   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 = 225.2209 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   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    :  7.208E+004
      Log Koc:  4.858 

 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 = 0.830 (BCF = 6.764)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+015  hours   (1.599E+014 days)
    Half-Life from Model Lake : 4.186E+016  hours   (1.744E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       3.39e-007       1.14         1000       
   Water     23.6            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.98e+003 hr

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