ChemSpider 2D Image | (2s)-N~1~-[5-(3-Methyl-1h-Indazol-5-Yl)-1,3,4-Thiadiazol-2-Yl]-3-(4-Methylphenyl)propane-1,2-Diamine | C20H22N6S

(2s)-N1-[5-(3-Methyl-1h-Indazol-5-Yl)-1,3,4-Thiadiazol-2-Yl]-3-(4-Methylphenyl)propane-1,2-Diamine

  • Molecular FormulaC20H22N6S
  • Average mass378.494 Da
  • Monoisotopic mass378.162659 Da
  • ChemSpider ID9807033

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2s)-N1-[5-(3-Methyl-1h-Indazol-5-Yl)-1,3,4-Thiadiazol-2-Yl]-3-(4-Methylphenyl)propane-1,2-Diamine
(2S)-N1-[5-(3-Methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)-1,2-propandiamin [German] [ACD/IUPAC Name]
(2S)-N1-[5-(3-Methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)-1,2-propanediamine [ACD/IUPAC Name]
(2S)-N1-[5-(3-Méthyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-méthylphényl)-1,2-propanediamine [French] [ACD/IUPAC Name]
1,2-Propanediamine, N1-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)-, (2S)- [ACD/Index Name]
L9M

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±32.9 °C
Index of Refraction: 1.714
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 10.55
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 82.45
ACD/KOC (pH 7.4): 536.89
Polar Surface Area: 121 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 286.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  173.2
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.863E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6514
   Biowin2 (Non-Linear Model)     :   0.1928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0277  (months      )
   Biowin4 (Primary Survey Model) :   3.0310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4548
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9376
 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):  2.29E-009 Pa (1.72E-011 mm Hg)
  Log Koa (Koawin est  ): 20.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+003 
       Octanol/air (Koa) model:  3.41E+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 = 139.0473 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 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    :  4.199E+004
      Log Koc:  4.623 

 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 = 1.453 (BCF = 28.38)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+016  hours   (4.276E+014 days)
    Half-Life from Model Lake : 1.119E+017  hours   (4.664E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       5.74e-008       1.85         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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