ChemSpider 2D Image | 1-Phenyl-3-[2-(2-pyridinyl)ethyl]thiourea | C14H15N3S

1-Phenyl-3-[2-(2-pyridinyl)ethyl]thiourea

  • Molecular FormulaC14H15N3S
  • Average mass257.354 Da
  • Monoisotopic mass257.098663 Da
  • ChemSpider ID644363

More details:

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

1-Phenyl-3-[2-(2-pyridinyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-[2-(2-pyridinyl)ethyl]thiourea [ACD/IUPAC Name]
1-Phényl-3-[2-(2-pyridinyl)éthyl]thiourée [French] [ACD/IUPAC Name]
N-phenyl-N'-(2-pyridin-2-ylethyl)thiourea
Thiourea, N-phenyl-N'-[2-(2-pyridinyl)ethyl]- [ACD/Index Name]
16348-02-0 [RN]
1-Phenyl-3-(2-(pyridin-2-yl)ethyl)thiourea
1-phenyl-3-[2-(pyridin-2-yl)ethyl]thiourea
MFCD00033774

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

Maybridge4_000029 [DBID]
ZINC00166942 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±29.3 °C
Index of Refraction: 1.673
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 18.90
ACD/KOC (pH 5.5): 262.67
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.17
ACD/KOC (pH 7.4): 349.86
Polar Surface Area: 69 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 209.6±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  3.694e+004
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.922E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -8.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8634
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1728
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.0603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.828 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4102 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2110
      Log Koc:  3.324 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.505E+007  hours   (1.46E+006 days)
    Half-Life from Model Lake : 3.823E+008  hours   (1.593E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000243        2.17         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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