ChemSpider 2D Image | N'-(2',4'-Dimethyl-4,5'-bi-1,3-thiazol-2-yl)-N,N-dimethyl-1,4-benzenediamine | C16H18N4S2

N'-(2',4'-Dimethyl-4,5'-bi-1,3-thiazol-2-yl)-N,N-dimethyl-1,4-benzenediamine

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID2120411

More details:






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

1,4-Benzenediamine, N4-(2',4'-dimethyl[4,5'-bithiazol]-2-yl)-N1,N1-dimethyl- [ACD/Index Name]
N'-(2',4'-Dimethyl-4,5'-bi-1,3-thiazol-2-yl)-N,N-dimethyl-1,4-benzenediamine [ACD/IUPAC Name]
N'-(2',4'-Diméthyl-4,5'-bi-1,3-thiazol-2-yl)-N,N-diméthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N'-(2',4'-Dimethyl-4,5'-bi-1,3-thiazol-2-yl)-N,N-dimethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
(4-{[4-(2,4-dimethyl(1,3-thiazol-5-yl))(1,3-thiazol-2-yl)]amino}phenyl)dimethylamine
1-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
c16h18n4s2
N-(2',4'-Dimethyl-[4,5']bithiazolyl-2-yl)-N',N'-dimethyl-benzene-1,4-diamine

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

BAS 01247364 [DBID]
ZINC03880698 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 502.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 134.45
ACD/KOC (pH 5.5): 917.28
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.04
ACD/KOC (pH 7.4): 2074.35
Polar Surface Area: 98 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 256.7±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-007 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):  0.3742
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -13.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2605
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9294  (months      )
   Biowin4 (Primary Survey Model) :   2.8375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3887
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8964
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 18.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  9.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8016 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+005
      Log Koc:  5.194 

 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 = 3.210 (BCF = 1621)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+012  hours   (5.614E+010 days)
    Half-Life from Model Lake :  1.47E+013  hours   (6.124E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       2.61e-008       1.27         1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr




                    

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