ChemSpider 2D Image | 1-(5-Chloro-2-methylphenyl)-4-[(5-methyl-3-thienyl)methyl]piperazine | C17H21ClN2S

1-(5-Chloro-2-methylphenyl)-4-[(5-methyl-3-thienyl)methyl]piperazine

  • Molecular FormulaC17H21ClN2S
  • Average mass320.880 Da
  • Monoisotopic mass320.111389 Da
  • ChemSpider ID20349559

More details:

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

1-(5-Chlor-2-methylphenyl)-4-[(5-methyl-3-thienyl)methyl]piperazin [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methylphenyl)-4-[(5-methyl-3-thienyl)methyl]piperazine [ACD/IUPAC Name]
1-(5-Chloro-2-méthylphényl)-4-[(5-méthyl-3-thiényl)méthyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(5-chloro-2-methylphenyl)-4-[(5-methyl-3-thienyl)methyl]- [ACD/Index Name]
1-(5-CHLORO-2-METHYLPHENYL)-4-[(5-METHYLTHIOPHEN-3-YL)METHYL]PIPERAZINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 443.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.2±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 228.62
ACD/KOC (pH 5.5): 1014.96
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1316.10
ACD/KOC (pH 7.4): 5842.88
Polar Surface Area: 35 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 265.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-006 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):  4.843
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.423 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 :   9.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1112
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6242  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5064  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2588
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4240
 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):  0.000568 Pa (4.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.8953 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.176 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.012E+004
      Log Koc:  4.603 

 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 = 3.167 (BCF = 1470)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+006  hours   (4.441E+004 days)
    Half-Life from Model Lake : 1.163E+007  hours   (4.845E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0014          0.839        1000       
   Water     3.17            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

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