Found 1 result

Search term: LXSVLJOSFCRPPA-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-(4-Bromo-2-chlorophenyl)-3-methylthiourea | C8H8BrClN2S

1-(4-Bromo-2-chlorophenyl)-3-methylthiourea

  • Molecular FormulaC8H8BrClN2S
  • Average mass279.585 Da
  • Monoisotopic mass277.928009 Da
  • ChemSpider ID1676518

More details:

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

1-(4-Brom-2-chlorphenyl)-3-methylthioharnstoff [German] [ACD/IUPAC Name]
1-(4-Bromo-2-chlorophenyl)-3-methylthiourea [ACD/IUPAC Name]
1-(4-Bromo-2-chlorophényl)-3-méthylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-bromo-2-chlorophenyl)-N'-methyl- [ACD/Index Name]
[(4-bromo-2-chlorophenyl)amino](methylamino)methane-1-thione
1-(4-Bromo-2-chloro-phenyl)-3-methyl-thiourea
46V
838813-44-8 [RN]
HR-0351
MFCD06632317
More...

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

ZINC02888448 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 318.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 146.1±30.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.30
    ACD/KOC (pH 5.5): 638.94
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.29
    ACD/KOC (pH 7.4): 638.90
    Polar Surface Area: 56 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 167.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 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):  494.4
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -5.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5318
   Biowin2 (Non-Linear Model)     :   0.1231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1845  (months      )
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2050
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 8.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  9.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.00751 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8346 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.15
      Log Koc:  1.882 

 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 = 1.573 (BCF = 37.42)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+004  hours   (722 days)
    Half-Life from Model Lake : 1.892E+005  hours   (7882 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0829          3.78         1000       
   Water     15              1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.335           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement