ChemSpider 2D Image | 3-[(Diisopropylamino)methyl]-N,N-diethyl-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide | C18H29N3O3S2

3-[(Diisopropylamino)methyl]-N,N-diethyl-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

  • Molecular FormulaC18H29N3O3S2
  • Average mass399.571 Da
  • Monoisotopic mass399.165039 Da
  • ChemSpider ID1857417

More details:

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

3-[(Diisopropylamino)methyl]-N,N-diethyl-2-thioxo-2,3-dihydro-1,3-benzoxazol-5-sulfonamid [German] [ACD/IUPAC Name]
3-[(Diisopropylamino)methyl]-N,N-diethyl-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide [ACD/IUPAC Name]
3-[(Diisopropylamino)méthyl]-N,N-diéthyl-2-thioxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide [French] [ACD/IUPAC Name]
5-Benzoxazolesulfonamide, 3-[[bis(1-methylethyl)amino]methyl]-N,N-diethyl-2,3-dihydro-2-thioxo- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.7±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 13.42
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 75.78
ACD/KOC (pH 7.4): 592.77
Polar Surface Area: 94 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 318.0±5.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-011  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  3.581
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -6.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4316
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0147  (months      )
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5370
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1905
 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):  1.21E-006 Pa (9.08E-009 mm Hg)
  Log Koa (Koawin est  ): 9.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 466.5073 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.508 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  525.8
      Log Koc:  2.721 

 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 = 1.946 (BCF = 88.31)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+005  hours   (6096 days)
    Half-Life from Model Lake : 1.596E+006  hours   (6.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0154          0.532        1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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