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Search term: MF = 'C_{11}H_{14}BrNS'
ChemSpider 2D Image | 4-(4-Bromobenzyl)thiomorpholine | C11H14BrNS

4-(4-Bromobenzyl)thiomorpholine

  • Molecular FormulaC11H14BrNS
  • Average mass272.205 Da
  • Monoisotopic mass271.003021 Da
  • ChemSpider ID687199

More details:

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

17494-28-9 [RN]
4-(4-Brombenzyl)thiomorpholin [German] [ACD/IUPAC Name]
4-(4-Bromobenzyl)thiomorpholine [ACD/IUPAC Name]
4-(4-Bromobenzyl)thiomorpholine [French] [ACD/IUPAC Name]
4-[(4-bromophenyl)methyl]thiomorpholine
Thiomorpholine, 4-[(4-bromophenyl)methyl]- [ACD/Index Name]
atoms 14 bonds 15
MFCD00811276

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

MLS000532767 [DBID]
SMR000140205 [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: 346.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.2±26.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 15.64
    ACD/KOC (pH 5.5): 114.73
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 202.69
    ACD/KOC (pH 7.4): 1486.49
    Polar Surface Area: 29 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 191.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000426 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):  405.9
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.665E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3024
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2068  (months      )
   Biowin4 (Primary Survey Model) :   3.0135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0404
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1079
 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):  0.0568 Pa (0.000426 mm Hg)
  Log Koa (Koawin est  ): 9.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-005 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.0762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1712 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7755
      Log Koc:  3.890 

 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 = 1.688 (BCF = 48.79)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+005  hours   (5483 days)
    Half-Life from Model Lake : 1.436E+006  hours   (5.983E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0236          2.19         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.389           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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