ChemSpider 2D Image | dimazole | C15H23N3OS

dimazole

  • Molecular FormulaC15H23N3OS
  • Average mass293.428 Da
  • Monoisotopic mass293.156189 Da
  • ChemSpider ID8384

More details:






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

[6-(2-Diethylamino-ethoxy)-benzothiazol-2-yl]-dimethyl-amine
202-406-5 [EINECS]
267
2-Benzothiazolamine, 6-(2-(diethylamino)ethoxy)-N,N-dimethyl-
2-Benzothiazolamine, 6-[2-(diethylamino)ethoxy]-N,N-dimethyl- [ACD/Index Name]
2KL01R8ZV1
6-(2-Diethylaminoethoxy)-2-dimethylaminobenzothiazol
6-(2-Diethylaminoethoxy)-2-dimethylaminobenzothiazole
6-(2-Diethylaminoethylaminoethoxy)-2-dimethylaminobenzothiazole
6-[2-(Diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
More...

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

AIDS053146 [DBID]
AIDS-053146 [DBID]
ChemDiv3_000221 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.9±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±30.4 °C
Index of Refraction: 1.601
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 11.36
Polar Surface Area: 57 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 258.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  69.43
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.664E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3292
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   2.9255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0887
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6362
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 14.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.6461 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.795 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.035E+004
      Log Koc:  4.482 

 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 = 2.270 (BCF = 186.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+009  hours   (1.024E+008 days)
    Half-Life from Model Lake : 2.682E+010  hours   (1.117E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       2.1e-006        0.793        1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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