ChemSpider 2D Image | 3-(5-(AMINOSULFONYL)BENZOXAZOL-2-YL)-7-(DIETHYLAMINO)COUMARIN | C20H19N3O5S

3-(5-(AMINOSULFONYL)BENZOXAZOL-2-YL)-7-(DIETHYLAMINO)COUMARIN

  • Molecular FormulaC20H19N3O5S
  • Average mass413.447 Da
  • Monoisotopic mass413.104553 Da
  • ChemSpider ID56054

More details:

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

2-[7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-5-benzoxazolesulfonamide
2-[7-(Diethylamino)-2-oxo-2H-chromen-3-yl]-1,3-benzoxazol-5-sulfonamid [German] [ACD/IUPAC Name]
2-[7-(Diethylamino)-2-oxo-2H-chromen-3-yl]-1,3-benzoxazole-5-sulfonamide [ACD/IUPAC Name]
2-[7-(Diéthylamino)-2-oxo-2H-chromén-3-yl]-1,3-benzoxazole-5-sulfonamide [French] [ACD/IUPAC Name]
270-393-3 [EINECS]
3-(5-(AMINOSULFONYL)BENZOXAZOL-2-YL)-7-(DIETHYLAMINO)COUMARIN
5-Benzoxazolesulfonamide, 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]- [ACD/Index Name]
68427-35-0 [RN]
161622-05-5 [RN]
2-(7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl)benzoxazole-5-sulphonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05ZE90DQA4 [DBID]
UNII:05ZE90DQA4 [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: 690.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.3±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.78
ACD/KOC (pH 5.5): 890.48
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.21
ACD/KOC (pH 7.4): 885.06
Polar Surface Area: 124 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 289.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 4.52E-011 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):  17.13
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.557E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -14.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5196
   Biowin2 (Non-Linear Model)     :   0.2678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1709  (months      )
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1038
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8202
 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):  6.03E-009 Pa (4.52E-011 mm Hg)
  Log Koa (Koawin est  ): 16.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  498 
       Octanol/air (Koa) model:  2.39E+004 
   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 = 192.0329 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  5.3E+004
      Log Koc:  4.724 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+013  hours   (5.695E+011 days)
    Half-Life from Model Lake : 1.491E+014  hours   (6.213E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.76e-005       0.601        1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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