ChemSpider 2D Image | Bis(1,3-thiazol-5-ylmethyl) [(ethylimino)di-1,2-pentanediyl]biscarbamate | C22H35N5O4S2

Bis(1,3-thiazol-5-ylmethyl) [(ethylimino)di-1,2-pentanediyl]biscarbamate

  • Molecular FormulaC22H35N5O4S2
  • Average mass497.674 Da
  • Monoisotopic mass497.213043 Da
  • ChemSpider ID10028419

More details:

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

[(Éthylimino)di-1,2-pentanediyl]biscarbamate de bis(1,3-thiazol-5-ylméthyle) [French] [ACD/IUPAC Name]
Bis(1,3-thiazol-5-ylmethyl) [(ethylimino)di-1,2-pentanediyl]biscarbamate [ACD/IUPAC Name]
Bis(1,3-thiazol-5-ylmethyl)-[(ethylimino)di-1,2-pentandiyl]biscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N'-[(ethylimino)bis(1-propyl-2,1-ethanediyl)]bis-, bis(5-thiazolylmethyl) ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.3±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.53
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 21.23
ACD/KOC (pH 7.4): 170.46
Polar Surface Area: 162 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 412.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  3.051
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -18.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7512  (months      )
   Biowin4 (Primary Survey Model) :   3.2290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7730
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0237
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 22.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.65E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0292 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.002E+006
      Log Koc:  6.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.398E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.706  years  
  Kb Half-Life at pH 7:     157.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.360 (BCF = 228.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.842E+017  hours   (1.601E+016 days)
    Half-Life from Model Lake : 4.191E+018  hours   (1.746E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.05e-011       1.54         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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