Found 1 result

Search term: QTXQUPXOGACDSE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-Chloro-4-(dimethylamino)-2H-thieno[2,3-h]chromen-2-one | C13H10ClNO2S

3-Chloro-4-(dimethylamino)-2H-thieno[2,3-h]chromen-2-one

  • Molecular FormulaC13H10ClNO2S
  • Average mass279.742 Da
  • Monoisotopic mass279.012085 Da
  • ChemSpider ID128914

More details:






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

2H-Thieno(2,3-h)-1-benzopyran-2-one, 3-chloro-4-(dimethylamino)-
2H-Thieno[2,3-h]-1-benzopyran-2-one, 3-chloro-4-(dimethylamino)- [ACD/Index Name]
3-Chlor-4-(dimethylamino)-2H-thieno[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
3-Chloro-4-(dimethylamino)-2H-thieno[2,3-h]chromen-2-one [ACD/IUPAC Name]
3-Chloro-4-(diméthylamino)-2H-thiéno[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
3-chloro-4-(dimethylamino)thieno[2,3-h]chromen-2-one
3-Chloro-4-dimethylaminothioangelicin
90236-91-2 [RN]
CDATA [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 434.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.3±28.7 °C
Index of Refraction: 1.696
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 540.24
ACD/KOC (pH 5.5): 3144.50
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 540.40
ACD/KOC (pH 7.4): 3145.41
Polar Surface Area: 58 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 191.3±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-006 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):  1910
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.2769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6224
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.00397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9289 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3240
      Log Koc:  3.511 

 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 = 1.043 (BCF = 11.04)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.561E+006  hours   (1.484E+005 days)
    Half-Life from Model Lake : 3.885E+007  hours   (1.619E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.00351         2.55         1000       
   Water     19              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement