ChemSpider 2D Image | N-{2-[4-(7-Methoxy-1-naphthyl)-1-piperazinyl]ethyl}-2-thiophenecarboxamide | C22H25N3O2S

N-{2-[4-(7-Methoxy-1-naphthyl)-1-piperazinyl]ethyl}-2-thiophenecarboxamide

  • Molecular FormulaC22H25N3O2S
  • Average mass395.518 Da
  • Monoisotopic mass395.166748 Da
  • ChemSpider ID116529

More details:

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

135722-27-9 [RN]
2-Thiophenecarboxamide, N-[2-[4-(7-methoxy-1-naphthalenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-[2-[4-(7-Methoxy-1-naphthalenyl)-1-piperazinyl]ethyl]-2-thiophenecarboxamide
N-{2-[4-(7-Methoxy-1-naphthyl)-1-piperazinyl]ethyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{2-[4-(7-Methoxy-1-naphthyl)-1-piperazinyl]ethyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-[4-(7-Méthoxy-1-naphtyl)-1-pipérazinyl]éthyl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}thiophene-2-carboxamide
2-Thiophenecarboxamide, N-(2-(4-(7-methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-
4-((Thenoyl)-2-aminoethyl)-1-(7-methoxynaphthylpiperazine)
CID131907
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S-14671 [DBID]
S 14671 [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: 646.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 344.9±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 26.04
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 111.35
ACD/KOC (pH 7.4): 863.68
Polar Surface Area: 73 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 322.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-013  (Modified Grain method)
    Subcooled liquid VP: 1.92E-010 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):  2.281
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.126 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 :   6.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -15.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4908
   Biowin2 (Non-Linear Model)     :   0.1078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0602
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0700
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 19.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  4.4E+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 = 339.1474 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.707 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    :  2.196E+005
      Log Koc:  5.342 

 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 = 2.145 (BCF = 139.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+014  hours   (7.093E+012 days)
    Half-Life from Model Lake : 1.857E+015  hours   (7.738E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       9.39e-008       0.757        1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr

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