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ChemSpider 2D Image | 2-(2-Thienyl)-4H-benzo[h]chromen-4-one | C17H10O2S

2-(2-Thienyl)-4H-benzo[h]chromen-4-one

  • Molecular FormulaC17H10O2S
  • Average mass278.325 Da
  • Monoisotopic mass278.040161 Da
  • ChemSpider ID2415049

More details:

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

14756-28-6 [RN]
2-(2-Thienyl)-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
2-(2-Thienyl)-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
2-(2-Thiényl)-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
2-(thiophen-2-yl)-4H-benzo[h]chromen-4-one
2-(THIOPHEN-2-YL)BENZO[H]CHROMEN-4-ONE
4H-Naphtho[1,2-b]pyran-4-one, 2-(2-thienyl)- [ACD/Index Name]
2-(2-thienyl)benzo[h]chromen-4-one
2-tert-Butylthiobenzamide
2-thiophen-2-ylbenzo[h]chromen-4-one
More...

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

BAS 12813735 [DBID]
MFCD06801316 [DBID]
ZINC04511171 [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: 471.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.724
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 830.42
ACD/KOC (pH 5.5): 4277.94
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 830.42
ACD/KOC (pH 7.4): 4277.94
Polar Surface Area: 55 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 202.9±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  2.332
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18284 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.7009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3102
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7293 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9069
      Log Koc:  3.958 

 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 = 1.928 (BCF = 84.78)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.087E+005  hours   (2.12E+004 days)
    Half-Life from Model Lake :  5.55E+006  hours   (2.313E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0178          1.44         1000       
   Water     11.6            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  8.74            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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