ChemSpider 2D Image | N-[2-(Dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-furamide | C17H17N3O4S

N-[2-(Dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-furamide

  • Molecular FormulaC17H17N3O4S
  • Average mass359.400 Da
  • Monoisotopic mass359.093964 Da
  • ChemSpider ID5056434

More details:

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

2-Furancarboxamide, N-[2-(dimethylamino)ethyl]-N-1,3-dioxolo[4,5-f]benzothiazol-6-yl- [ACD/Index Name]
N-[2-(Dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-furamid [German] [ACD/IUPAC Name]
N-[2-(Dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-furamide [ACD/IUPAC Name]
N-[2-(Diméthylamino)éthyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-furamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL493699/
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)furan-2-carboxamide
uran-2-carboxylic acid (2-dimethylamino-ethyl)-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl-amide

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

ChemDiv3_012419 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.7±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 5.11
ACD/KOC (pH 7.4): 74.81
Polar Surface Area: 96 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 254.4±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-010  (Modified Grain method)
    Subcooled liquid VP: 5.13E-008 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):  16.93
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1479.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3654
   Biowin2 (Non-Linear Model)     :   0.0562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0269  (months      )
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0389
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5902
 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):  6.84E-006 Pa (5.13E-008 mm Hg)
  Log Koa (Koawin est  ): 17.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  1.88E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4310 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.6
      Log Koc:  2.602 

 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 = 0.554 (BCF = 3.577)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.173E+014  hours   (3.405E+013 days)
    Half-Life from Model Lake : 8.916E+015  hours   (3.715E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.9e-010        2.06         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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