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Search term: C19H25N3S (Found by molecular formula)
ChemSpider 2D Image | N-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-1-(5-methyl-2-thienyl)methanimine | C19H25N3S

N-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-1-(5-methyl-2-thienyl)methanimine

  • Molecular FormulaC19H25N3S
  • Average mass327.487 Da
  • Monoisotopic mass327.176910 Da
  • ChemSpider ID767803

More details:

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

1-Piperazinamine, 4-[(2,4-dimethylphenyl)methyl]-N-[(5-methyl-2-thienyl)methylene]- [ACD/Index Name]
N-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-1-(5-methyl-2-thienyl)methanimin [German] [ACD/IUPAC Name]
N-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-1-(5-methyl-2-thienyl)methanimine [ACD/IUPAC Name]
N-[4-(2,4-Diméthylbenzyl)-1-pipérazinyl]-1-(5-méthyl-2-thiényl)méthanimine [French] [ACD/IUPAC Name]
[4-(2,4-dimethylbenzyl)piperazino]-[(5-methyl-2-thienyl)methylene]amine
4-(2,4-dimethylbenzyl)-N-[(5-methyl-2-thienyl)methylene]-1-piperazinamine

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

BIM-0044590.P001 [DBID]
CBMicro_044604 [DBID]
MLS000686515 [DBID]
SMR000268169 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.7±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 63.17
ACD/KOC (pH 5.5): 378.69
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 448.62
ACD/KOC (pH 7.4): 2689.51
Polar Surface Area: 47 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 291.1±7.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  1.566
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5504
   Biowin2 (Non-Linear Model)     :   0.1059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9961  (months      )
   Biowin4 (Primary Survey Model) :   2.8817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1680
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2855
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8988 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8E+005
      Log Koc:  5.903 

 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 = 2.665 (BCF = 462.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+007  hours   (7.178E+005 days)
    Half-Life from Model Lake : 1.879E+008  hours   (7.831E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000505        1.55         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.82            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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