ChemSpider 2D Image | 1-(5-Bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea | C14H13BrClN3S

1-(5-Bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea

  • Molecular FormulaC14H13BrClN3S
  • Average mass370.695 Da
  • Monoisotopic mass368.970215 Da
  • ChemSpider ID2273069

More details:

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

1-(5-Brom-2-pyridinyl)-3-[2-(2-chlorphenyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(5-Bromo-2-pyridinyl)-3-[2-(2-chlorophenyl)ethyl]thiourea [ACD/IUPAC Name]
1-(5-Bromo-2-pyridinyl)-3-[2-(2-chlorophényl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-chlorophenyl)ethyl]- [ACD/Index Name]
1-(5-Bromo-pyridin-2-yl)-3-[2-(2-chloro-phenyl)-ethyl]-thiourea
149486-73-7 [RN]
CHEMBL40631
DDE253
N-[2-(2-Chlorophenethyl)]-N'-[2-(5-bromopyridyl)]-thiourea
PETT der.

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

AIDS060981 [DBID]
AIDS-060981 [DBID]
HI-253 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 466.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.6±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.24
ACD/KOC (pH 5.5): 5239.04
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1101.66
ACD/KOC (pH 7.4): 5236.27
Polar Surface Area: 69 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 237.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.35E-007 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):  19.52
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.823E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3886
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2568
 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):  9.8E-005 Pa (7.35E-007 mm Hg)
  Log Koa (Koawin est  ): 13.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  6.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8240 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5649
      Log Koc:  3.752 

 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 = 2.351 (BCF = 224.5)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+008  hours   (5.93E+006 days)
    Half-Life from Model Lake : 1.553E+009  hours   (6.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       3.35e-005       3.26         1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

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