ChemSpider 2D Image | N-(2-methoxyphenyl)-N'-(2-pyridyl)thiourea | C13H13N3OS

N-(2-methoxyphenyl)-N'-(2-pyridyl)thiourea

  • Molecular FormulaC13H13N3OS
  • Average mass259.327 Da
  • Monoisotopic mass259.077942 Da
  • ChemSpider ID616408

More details:

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

1-(2-Methoxyphenyl)-3-(2-pyridinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-(2-pyridinyl)thiourea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-(2-pyridinyl)thiourée [French] [ACD/IUPAC Name]
21487-28-5 [RN]
N-(2-methoxyphenyl)-N'-(2-pyridyl)thiourea
Thiourea, N-(2-methoxyphenyl)-N'-2-pyridinyl- [ACD/Index Name]
1-(2-methoxyphenyl)-3-pyridin-2-ylthiourea
1-(2-Methoxy-phenyl)-3-pyridin-2-yl-thiourea
3-(2-METHOXYPHENYL)-1-(PYRIDIN-2-YL)THIOUREA
61966-30-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS152156 [DBID]
AIDS-152156 [DBID]
MLS000331702 [DBID]
NCI60_034027 [DBID]
NSC695052 [DBID]
SMR000220753 [DBID]
ZINC00093860 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 404.4±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.4±30.4 °C
    Index of Refraction: 1.721
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.25
    ACD/KOC (pH 5.5): 340.85
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.26
    ACD/KOC (pH 7.4): 341.08
    Polar Surface Area: 78 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 195.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  333.8
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.673E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8116
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2443
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8237 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  599.8
      Log Koc:  2.778 

 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 = 0.922 (BCF = 8.347)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.535E+008  hours   (1.056E+007 days)
    Half-Life from Model Lake : 2.765E+009  hours   (1.152E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.73e-005       5.6          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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