ChemSpider 2D Image | LP-44 | C27H37N3OS

LP-44

  • Molecular FormulaC27H37N3OS
  • Average mass451.667 Da
  • Monoisotopic mass451.265747 Da
  • ChemSpider ID9399811

More details:

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

1-Piperazinehexanamide, 4-[2-(methylthio)phenyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
4-(2-methylthiophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-piperazinehexanamide
6-{4-[2-(Méthylsulfanyl)phényl]-1-pipérazinyl}-N-(1,2,3,4-tétrahydro-1-naphtalényl)hexanamide [French] [ACD/IUPAC Name]
6-{4-[2-(Methylsulfanyl)phenyl]-1-piperazinyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)hexanamide [ACD/IUPAC Name]
6-{4-[2-(Methylsulfanyl)phenyl]-1-piperazinyl}-N-(1,2,3,4-tetrahydro-1-naphthalinyl)hexanamid [German] [ACD/IUPAC Name]
6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
LP-44 [Wiki]
6-(4-(2-(methylthio)phenyl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
824958-12-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 652.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.1±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 39.10
ACD/KOC (pH 5.5): 129.93
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1639.45
ACD/KOC (pH 7.4): 5447.94
Polar Surface Area: 61 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 387.5±5.0 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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-014  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.01487
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3868
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3085
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4033
 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):  4.53E-009 Pa (3.4E-011 mm Hg)
  Log Koa (Koawin est  ): 20.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  662 
       Octanol/air (Koa) model:  7.98E+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 = 243.7456 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   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    :  4.57E+006
      Log Koc:  6.660 

 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 = 3.799 (BCF = 6300)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+013  hours   (9.97E+011 days)
    Half-Life from Model Lake :  2.61E+014  hours   (1.088E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       2.74e-006       1.05         1000       
   Water     1.4             4.32e+003    1000       
   Soil      63.4            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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