ChemSpider 2D Image | 1-(4-Nitrophenyl)-3-(2-pyridinylmethyl)thiourea | C13H12N4O2S

1-(4-Nitrophenyl)-3-(2-pyridinylmethyl)thiourea

  • Molecular FormulaC13H12N4O2S
  • Average mass288.325 Da
  • Monoisotopic mass288.068085 Da
  • ChemSpider ID2171542

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

1-(4-Nitrophenyl)-3-(2-pyridinylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Nitrophenyl)-3-(2-pyridinylmethyl)thiourea [ACD/IUPAC Name]
1-(4-Nitrophényl)-3-(2-pyridinylméthyl)thiourée [French] [ACD/IUPAC Name]
3-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)thiourea
3-(4-nitrophenyl)-1-[(pyridin-2-yl)methyl]thiourea
Thiourea, N-(4-nitrophenyl)-N'-(2-pyridinylmethyl)- [ACD/Index Name]
1-(4-nitrophenyl)-3-(pyridin-2-ylmethyl)thiourea
1-(4-NITROPHENYL)-3-[(PYRIDIN-2-YL)METHYL]THIOUREA
1-(4-Nitro-phenyl)-3-pyridin-2-ylmethyl-thiourea
56913-93-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04608591 [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: 464.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.6±31.5 °C
    Index of Refraction: 1.715
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.32
    ACD/KOC (pH 5.5): 286.67
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.03
    ACD/KOC (pH 7.4): 297.33
    Polar Surface Area: 115 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 205.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  3.771e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -11.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3608
   Biowin2 (Non-Linear Model)     :   0.0730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.5101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2300
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0756
 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):  0.000133 Pa (9.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  4.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.45 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9370 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1319
      Log Koc:  3.120 

 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 = 0.651 (BCF = 4.478)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+010  hours   (5.197E+008 days)
    Half-Life from Model Lake : 1.361E+011  hours   (5.67E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.37e-006       3.29         1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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