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Search term: C10H15N3S (Found by molecular formula)
ChemSpider 2D Image | MFCD03866690 | C10H15N3S

MFCD03866690

  • Molecular FormulaC10H15N3S
  • Average mass209.311 Da
  • Monoisotopic mass209.098663 Da
  • ChemSpider ID743738

More details:

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

1-(2-Methyl-2-propanyl)-3-(2-pyridinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-3-(2-pyridinyl)thiourea [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-3-(2-pyridinyl)thiourée [French] [ACD/IUPAC Name]
MFCD03866690
N-(tert-butyl)-N'-(2-pyridinyl)thiourea
Thiourea, N-(1,1-dimethylethyl)-N'-2-pyridinyl- [ACD/Index Name]
14294-01-0 [RN]
1-tert-butyl-3-pyridin-2-ylthiourea
3-tert-butyl-1-(pyridin-2-yl)thiourea
AC1LGSAE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-782/41885388 [DBID]
ZINC00385699 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 305.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.7±25.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.93
    ACD/KOC (pH 5.5): 153.13
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.96
    ACD/KOC (pH 7.4): 153.63
    Polar Surface Area: 69 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 182.0±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000706 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):  1.746e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1750.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5195
   Biowin2 (Non-Linear Model)     :   0.3467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2843
   Biowin6 (MITI Non-Linear Model):   0.1040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0454
 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):  0.0941 Pa (0.000706 mm Hg)
  Log Koa (Koawin est  ): 9.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  0.000399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.0309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5965 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.7
      Log Koc:  2.063 

 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 = 0.525 (BCF = 3.352)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+006  hours   (6.023E+004 days)
    Half-Life from Model Lake : 1.577E+007  hours   (6.57E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00635         3.59         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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