ChemSpider 2D Image | Macrolex yellow | C20H17ClN2O3

Macrolex yellow

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID106224

More details:






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

252-722-2 [EINECS]
2H-1-Benzopyran-2-one, 3-(5-chloro-2-benzoxazolyl)-7-(diethylamino)- [ACD/Index Name]
3-(5-Chlor-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(5-Chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one [ACD/IUPAC Name]
3-(5-Chloro-1,3-benzoxazol-2-yl)-7-(diéthylamino)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(5-CHLOROBENZOXAZOL-2-YL)-7-DIETHYLAMINOCOUMARIN
35773-43-4 [RN]
Disperse Yellow 232
Macrolex yellow
[35773-43-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02289928 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4172.40
ACD/KOC (pH 5.5): 13579.25
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4178.72
ACD/KOC (pH 7.4): 13599.83
Polar Surface Area: 56 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 272.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.3741
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3585
   Biowin2 (Non-Linear Model)     :   0.0841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0629  (months      )
   Biowin4 (Primary Survey Model) :   3.0912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0351
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2225
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0586 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.555E+004
      Log Koc:  4.980 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+009  hours   (5.686E+007 days)
    Half-Life from Model Lake : 1.489E+010  hours   (6.203E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000349        0.598        1000       
   Water     6.92            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.25e+003 hr




                    

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