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Search term: VMYDRWOVWUPFPO-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7-{4-[4-(5,6,7,8-Tetrahydro-1-naphthalenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one | C26H34N4O2

7-{4-[4-(5,6,7,8-Tetrahydro-1-naphthalenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one

  • Molecular FormulaC26H34N4O2
  • Average mass434.574 Da
  • Monoisotopic mass434.268188 Da
  • ChemSpider ID9670575

More details:

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

1,8-Naphthyridin-2(1H)-one, 3,4-dihydro-7-[4-[4-(5,6,7,8-tetrahydro-1-naphthalenyl)-1-piperazinyl]butoxy]- [ACD/Index Name]
7-{4-[4-(5,6,7,8-Tétrahydro-1-naphtalényl)-1-pipérazinyl]butoxy}-3,4-dihydro-1,8-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
7-{4-[4-(5,6,7,8-Tetrahydro-1-naphthalenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one [ACD/IUPAC Name]
7-{4-[4-(5,6,7,8-Tetrahydro-1-naphthalinyl)-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: 1.2±0.1 g/cm3
Boiling Point: 671.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.8±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 72.45
ACD/KOC (pH 5.5): 243.42
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2246.91
ACD/KOC (pH 7.4): 7548.82
Polar Surface Area: 58 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 371.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  0.7976
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.101E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -12.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3403
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6750  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1979
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3453
 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):  6.08E-009 Pa (4.56E-011 mm Hg)
  Log Koa (Koawin est  ): 16.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  493 
       Octanol/air (Koa) model:  5.85E+003 
   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 = 458.8863 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.782 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.709999 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.212 Min
   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    :  4.204E+005
      Log Koc:  5.624 

 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 = 2.337 (BCF = 217.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+011  hours   (5.689E+009 days)
    Half-Life from Model Lake : 1.489E+012  hours   (6.206E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000461        0.324        1000       
   Water     4.45            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.63            3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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