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Search term: MF = 'C_{11}H_{15}BrN_{2}OS'
ChemSpider 2D Image | 1-(5-Bromo-2-methoxybenzyl)-1,3-dimethylthiourea | C11H15BrN2OS

1-(5-Bromo-2-methoxybenzyl)-1,3-dimethylthiourea

  • Molecular FormulaC11H15BrN2OS
  • Average mass303.219 Da
  • Monoisotopic mass302.008850 Da
  • ChemSpider ID7079553

More details:

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

1-(5-Brom-2-methoxybenzyl)-1,3-dimethylthioharnstoff [German] [ACD/IUPAC Name]
1-(5-Bromo-2-methoxybenzyl)-1,3-dimethylthiourea [ACD/IUPAC Name]
1-(5-Bromo-2-méthoxybenzyl)-1,3-diméthylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(5-bromo-2-methoxyphenyl)methyl]-N,N'-dimethyl- [ACD/Index Name]

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

ZINC07677168 [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: 370.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.1±30.7 °C
Index of Refraction: 1.600
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.65
ACD/KOC (pH 5.5): 484.90
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.65
ACD/KOC (pH 7.4): 484.92
Polar Surface Area: 57 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 216.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-006  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  857.9
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0861
 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):  0.0105 Pa (7.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.000611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.0466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5544 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.7
      Log Koc:  2.537 

 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 = 1.234 (BCF = 17.14)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.206E+005  hours   (1.336E+004 days)
    Half-Life from Model Lake : 3.498E+006  hours   (1.457E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.0202          1.73         1000       
   Water     17.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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