ChemSpider 2D Image | N,N'-1,2-Propanediylbis(2-amino-1,3-benzothiazole-6-carboxamide) | C19H18N6O2S2

N,N'-1,2-Propanediylbis(2-amino-1,3-benzothiazole-6-carboxamide)

  • Molecular FormulaC19H18N6O2S2
  • Average mass426.515 Da
  • Monoisotopic mass426.093262 Da
  • ChemSpider ID3429530

More details:

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

6-Benzothiazolecarboxamide, N,N'-(1-methyl-1,2-ethanediyl)bis[2-amino- [ACD/Index Name]
N,N'-1,2-Propandiylbis(2-amino-1,3-benzothiazol-6-carboxamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Propanediylbis(2-amino-1,3-benzothiazole-6-carboxamide) [ACD/IUPAC Name]
N,N'-1,2-Propanediylbis(2-amino-1,3-benzothiazole-6-carboxamide) [French] [ACD/IUPAC Name]
6-benzothiazolecarboxamide, 2-amino-N-[2-[[(2-amino-6-benzothiazolyl)carbonyl]amino]-1-methylethyl]-
N,N'-propane-1,2-diylbis(2-amino-1,3-benzothiazole-6-carboxamide)

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.774
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.01
ACD/KOC (pH 5.5): 154.09
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 8.04
ACD/KOC (pH 7.4): 154.79
Polar Surface Area: 193 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 81.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-019  (Modified Grain method)
    Subcooled liquid VP: 3.25E-015 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):  1.186
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1253.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -25.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4973
   Biowin2 (Non-Linear Model)     :   0.1855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8783  (months      )
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5704
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6473
 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):  4.33E-013 Pa (3.25E-015 mm Hg)
  Log Koa (Koawin est  ): 28.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+006 
       Octanol/air (Koa) model:  3.52E+015 
   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 = 108.1939 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 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    :  2.28E+005
      Log Koc:  5.358 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+024  hours   (9.33E+022 days)
    Half-Life from Model Lake : 2.443E+025  hours   (1.018E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       2.44e-012       2.37         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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