2D

3D

Save

Zoom

2-Bromo-1-(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone

ChemSpider ID: 14052856
Molecular Formula: C₁₃H₁₅BrOS
Average mass: 299.226593 Da
Monoisotopic mass: 298.002686 Da
Systematic name

2-Bromo-1-(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILES and InChIs

SMILES:

BrCC(=O)c1ccc2SCCC(C)(C)c2c1 Copied

Std. InChI:

InChI=1S/C13H15BrOS/c1-13(2)5-6-16-12-4-3-9(7-10(12)13)11(15)8-14/h3-4,7H,5-6,8H2,1-2H3 Copied

Std. InChIKey:

ZZZHYVWPBNPPNO-UHFFFAOYSA-N Copied
Cite this record
CSID:14052856, http://www.chemspider.com/Chemical-Structure.14052856.html (accessed 01:40, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.594	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.59	ACD/LogD (pH 7.4):	3.59
ACD/BCF (pH 5.5):	317.52	ACD/BCF (pH 7.4):	317.52
ACD/KOC (pH 5.5):	2149.67	ACD/KOC (pH 7.4):	2149.67
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	42.37 Å²
Index of Refraction:	1.588	Molar Refractivity:	73.67 cm³
Molar Volume:	218.867 cm³	Polarizability:	29.205 10^-24cm³
Surface Tension:	45.806999206543 dyne/cm	Density:	1.367 g/cm³
Flash Point:	193.19 °C	Enthalpy of Vaporization:	64.604 kJ/mol
Boiling Point:	395.828 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-006  (Modified Grain method)
    Subcooled liquid VP: 9.05E-005 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):  2.105
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-008  atm-m3/mole
   Group Method:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -5.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1904
 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):  0.0121 Pa (9.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.00411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0089 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6519 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2435
      Log Koc:  3.386 

 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 = 1.860 (BCF = 72.37)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.445E+004  hours   (1435 days)
    Half-Life from Model Lake :  3.76E+005  hours   (1.567E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.13            10.4         1000       
   Water     12.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  7.41            8.1e+003     0          
     Persistence Time: 1.58e+003 hr