ChemSpider 2D Image | 2-(3-Bromophenyl)-1,3-thiazolidine | C9H10BrNS

2-(3-Bromophenyl)-1,3-thiazolidine

  • Molecular FormulaC9H10BrNS
  • Average mass244.151 Da
  • Monoisotopic mass242.971725 Da
  • ChemSpider ID114104

More details:

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

2-(3-Bromophenyl)-1,3-thiazolidine [ACD/IUPAC Name]
2-(3-Bromophényl)-1,3-thiazolidine [French] [ACD/IUPAC Name]
2-(3-bromophenyl)-1,3-thiazolidine|2-(3-BROMO-PHENYL)-THIAZOLIDINE
2-(3-Bromphenyl)-1,3-thiazolidin [German] [ACD/IUPAC Name]
67086-84-4 [RN]
MFCD00222816 [MDL number]
Thiazolidine, 2-(3-bromophenyl)- [ACD/Index Name]
2-(3-bromophenyl)thiazolidine
2-(3-Bromo-phenyl)-thiazolidine
2-(m-Bromophenyl)thiazolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1211788 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 346.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.4±27.9 °C
Index of Refraction: 1.615
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 12.49
ACD/KOC (pH 7.4): 135.43
Polar Surface Area: 37 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000831 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):  2679
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3116.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6748
   Biowin2 (Non-Linear Model)     :   0.2638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4247
 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):  0.111 Pa (0.000831 mm Hg)
  Log Koa (Koawin est  ): 6.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  1.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000977 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  8.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.2504 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3098
      Log Koc:  3.491 

 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 = 1.091 (BCF = 12.33)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      776.9  hours   (32.37 days)
    Half-Life from Model Lake :       8606  hours   (358.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.084           1.51         1000       
   Water     25.5            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 883 hr

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