ChemSpider 2D Image | 1-Benzyl-3-(2-methylphenyl)-1-(3-pyridinylmethyl)thiourea | C21H21N3S

1-Benzyl-3-(2-methylphenyl)-1-(3-pyridinylmethyl)thiourea

  • Molecular FormulaC21H21N3S
  • Average mass347.477 Da
  • Monoisotopic mass347.145630 Da
  • ChemSpider ID3552634

More details:

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

1-Benzyl-3-(2-methylphenyl)-1-(3-pyridinylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-3-(2-methylphenyl)-1-(3-pyridinylmethyl)thiourea [ACD/IUPAC Name]
1-Benzyl-3-(2-méthylphényl)-1-(3-pyridinylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N'-(2-methylphenyl)-N-(phenylmethyl)-N-(3-pyridinylmethyl)- [ACD/Index Name]
1-BENZYL-3-(2-METHYLPHENYL)-1-(PYRIDIN-3-YLMETHYL)THIOUREA
1-BENZYL-3-(2-METHYLPHENYL)-1-[(PYRIDIN-3-YL)METHYL]THIOUREA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 755.43
ACD/KOC (pH 5.5): 3921.18
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 807.86
ACD/KOC (pH 7.4): 4193.37
Polar Surface Area: 60 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 285.0±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.34E-008 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):  226.4
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8205
   Biowin2 (Non-Linear Model)     :   0.8182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1101  (months      )
   Biowin4 (Primary Survey Model) :   3.4695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1916
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4996
 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):  1.25E-005 Pa (9.34E-008 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  38.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5654 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.898E+004
      Log Koc:  4.996 

 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 = 2.690 (BCF = 490.3)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.763E+008  hours   (1.151E+007 days)
    Half-Life from Model Lake : 3.014E+009  hours   (1.256E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00024         1.81         1000       
   Water     7.9             1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.18            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement