Found 17 results

Search term: MF = 'C_{27}H_{29}N_{5}S_{2}'
ChemSpider 2D Image | 3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-[(3-methylphenyl)amino]-1,3,4-thiadiazole-2(3H)-thione | C27H29N5S2

3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-[(3-methylphenyl)amino]-1,3,4-thiadiazole-2(3H)-thione

  • Molecular FormulaC27H29N5S2
  • Average mass487.683 Da
  • Monoisotopic mass487.186432 Da
  • ChemSpider ID2729452

More details:

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

1,3,4-Thiadiazole-2(3H)-thione, 3-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-5-[(3-methylphenyl)amino]- [ACD/Index Name]
3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-[(3-methylphenyl)amino]-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-[(3-methylphenyl)amino]-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
3-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}-5-[(3-méthylphényl)amino]-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.5±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 147.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 380.42
ACD/KOC (pH 5.5): 1802.63
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1087.79
ACD/KOC (pH 7.4): 5154.58
Polar Surface Area: 92 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 388.3±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-015  (Modified Grain method)
    Subcooled liquid VP: 2.58E-012 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):  0.0424
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1820
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4010  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7910
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2838
 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):  3.44E-010 Pa (2.58E-012 mm Hg)
  Log Koa (Koawin est  ): 18.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+003 
       Octanol/air (Koa) model:  7.5E+005 
   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 = 396.0104 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.447 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    :  4.048E+006
      Log Koc:  6.607 

 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 = 3.183 (BCF = 1523)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+012  hours   (6.136E+010 days)
    Half-Life from Model Lake : 1.606E+013  hours   (6.694E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00076         0.648        1000       
   Water     3.04            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement