ChemSpider 2D Image | (4-Bromo-2-thienyl)(4-morpholinyl)methanone | C9H10BrNO2S

(4-Bromo-2-thienyl)(4-morpholinyl)methanone

  • Molecular FormulaC9H10BrNO2S
  • Average mass276.150 Da
  • Monoisotopic mass274.961548 Da
  • ChemSpider ID3693985

More details:

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

(4-Brom-2-thienyl)(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(4-Bromo-2-thienyl)(4-morpholinyl)methanone [ACD/IUPAC Name]
(4-Bromo-2-thiényl)(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
(4-Bromo-2-thienyl)(morpholin-4-yl)methanone
Methanone, (4-bromo-2-thienyl)-4-morpholinyl- [ACD/Index Name]
(4-bromothiophen-2-yl)(morpholin-4-yl)methanone
(4-Bromo-thiophen-2-yl)-morpholin-4-yl-methanone
4-(4-BROMOTHIOPHENE-2-CARBONYL)MORPHOLINE
4-bromo(2-thienyl) morpholin-4-yl ketone
587853-53-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 408.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.7±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.93
ACD/KOC (pH 5.5): 240.95
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.93
ACD/KOC (pH 7.4): 240.95
Polar Surface Area: 58 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 171.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-006  (Modified Grain method)
    Subcooled liquid VP: 8.13E-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):  2131
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3685
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2808
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6600
 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):  0.0108 Pa (8.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0099 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2902 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.43
      Log Koc:  1.511 

 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 = 0.110 (BCF = 1.288)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.158E+007  hours   (2.566E+006 days)
    Half-Life from Model Lake : 6.718E+008  hours   (2.799E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000205        4.19         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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