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ChemSpider 2D Image | 7-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one | C22H26Cl2N4O2

7-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one

  • Molecular FormulaC22H26Cl2N4O2
  • Average mass449.373 Da
  • Monoisotopic mass448.143280 Da
  • ChemSpider ID9388124

More details:

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

1,8-Naphthyridin-2(1H)-one, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro- [ACD/Index Name]
7-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one [ACD/IUPAC Name]
7-{4-[4-(2,3-Dichlorophényl)-1-pipérazinyl]butoxy}-3,4-dihydro-1,8-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
7-{4-[4-(2,3-Dichlorphenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-on [German] [ACD/IUPAC 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: 650.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.2±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 59.77
ACD/KOC (pH 5.5): 220.68
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1705.34
ACD/KOC (pH 7.4): 6296.92
Polar Surface Area: 58 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 348.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 8.84E-011 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):  0.301
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.970E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -12.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0316
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4981  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3024
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7355
 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):  1.18E-008 Pa (8.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  2.97E+004 
   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 = 253.5670 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   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    :  3.717E+004
      Log Koc:  4.570 

 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 = 2.635 (BCF = 431.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+011  hours   (1.197E+010 days)
    Half-Life from Model Lake : 3.134E+012  hours   (1.306E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000122        0.966        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.78            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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