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Search term: 30506-30-0 (Found by synonym)
ChemSpider 2D Image | 4-Bromophenyl ethyl sulfide | C8H9BrS

4-Bromophenyl ethyl sulfide

  • Molecular FormulaC8H9BrS
  • Average mass217.126 Da
  • Monoisotopic mass215.960831 Da
  • ChemSpider ID5370902

More details:

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

1-Brom-4-(ethylsulfanyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(ethylsulfanyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(éthylsulfanyl)benzène [French] [ACD/IUPAC Name]
1-Bromo-4-(ethylthio)benzene
4-Bromophenyl ethyl sulfide
Benzene, 1-bromo-4-(ethylthio)- [ACD/Index Name]
(4-bromophenyl)(ethyl)sulfane
[30506-30-0] [RN]
1-?Bromo-?4-?(ethylthio)?benzene
1-Bromo-4-ethylsulfanylbenzene
More...

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

MFCD01318109 [DBID]
e2 [DBID]
ZINC02244204 [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: 259.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 110.5±22.6 °C
Index of Refraction: 1.607
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 573.29
ACD/KOC (pH 5.5): 3281.32
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 573.29
ACD/KOC (pH 7.4): 3281.32
Polar Surface Area: 25 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 149.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0145  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  14.37
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-005  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5338
   Biowin2 (Non-Linear Model)     :   0.1477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.2123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 6.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  6.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  5.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0554 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 2.361 (BCF = 229.4)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.206  hours
    Half-Life from Model Lake :        224  hours   (9.333 days)

 Removal In Wastewater Treatment:
    Total removal:              31.95  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.81  percent
    Total to Air:                3.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            23.2         1000       
   Water     12.9            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  2.84            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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