ChemSpider 2D Image | BP-897 | C26H31N3O2

BP-897

  • Molecular FormulaC26H31N3O2
  • Average mass417.543 Da
  • Monoisotopic mass417.241638 Da
  • ChemSpider ID2302059

More details:






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

2-Naphthalenecarboxamide, N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]- [ACD/Index Name]
BP897
BP-897 [Wiki]
N-{4-[4-(2-Méthoxyphényl)-1-pipérazinyl]butyl}-2-naphtamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}-2-naphthamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}-2-naphthamide [ACD/IUPAC Name]
N-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}-2-naphthamide
N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}naphthalene-2-carboxamide
192384-87-5 [RN]
DO-687
More...

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

B9308_SIGMA [DBID]
EU-0100165 [DBID]
Lopac-B-9308 [DBID]
NCGC00015171-01 [DBID]
NCGC00015171-02 [DBID]
Prestwick0_000559 [DBID]
Prestwick-07H10 [DBID]
Prestwick1_000559 [DBID]
SPBio_002558 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 21.80
ACD/KOC (pH 5.5): 82.36
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 923.81
ACD/KOC (pH 7.4): 3490.20
Polar Surface Area: 45 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 366.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  0.1694
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.870E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4803
   Biowin2 (Non-Linear Model)     :   0.0812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6545  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0105
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2089
 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):  8.97E-009 Pa (6.73E-011 mm Hg)
  Log Koa (Koawin est  ): 19.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  1.96E+007 
   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 = 279.7473 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.529 Min
   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    :  2.303E+005
      Log Koc:  5.362 

 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 = 3.040 (BCF = 1096)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.389E+013  hours   (2.245E+012 days)
    Half-Life from Model Lake : 5.879E+014  hours   (2.45E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       7.8e-007        0.918        1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr




                    

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