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Search term: LQQHUHCABQMIPJ-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | N-(2,3-Dihydro-1H-inden-5-yl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide | C23H29N3O2

N-(2,3-Dihydro-1H-inden-5-yl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID1123006

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

1-Piperazinepropanamide, N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyphenyl)- [ACD/Index Name]
N-(2,3-Dihydro-1H-inden-5-yl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1H-inden-5-yl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]propanamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1H-indén-5-yl)-3-[4-(2-méthoxyphényl)-1-pipérazinyl]propanamide [French] [ACD/IUPAC Name]
428826-10-2 [RN]
AC1LPYMV
AGN-PC-0K3X2C
AKOS003287404
HMS1424G21
LQQHUHCABQMIPJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_004377 [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: 598.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.5±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 14.95
    ACD/KOC (pH 5.5): 91.87
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 320.45
    ACD/KOC (pH 7.4): 1969.04
    Polar Surface Area: 45 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 320.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-009 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):  5.731
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  686.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.1316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0241
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1735
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.7893 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.471 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.339E+004
      Log Koc:  4.727 

 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 = 1.873 (BCF = 74.72)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.707E+011  hours   (3.628E+010 days)
    Half-Life from Model Lake : 9.498E+012  hours   (3.958E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.53e-006       0.496        1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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