ChemSpider 2D Image | 1-Ethyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea | C9H16N4S

1-Ethyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea

  • Molecular FormulaC9H16N4S
  • Average mass212.315 Da
  • Monoisotopic mass212.109573 Da
  • ChemSpider ID2192865

More details:

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

1-Ethyl-3-[3-(1H-imidazol-1-yl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea [ACD/IUPAC Name]
1-Éthyl-3-[3-(1H-imidazol-1-yl)propyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-ethyl-N'-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
1-ethyl-3-(3-imidazol-1-ylpropyl)thiourea
1-Ethyl-3-(3-imidazol-1-yl-propyl)-thiourea
3-ETHYL-1-[3-(1H-IMIDAZOL-1-YL)PROPYL]THIOUREA
3-ETHYL-1-[3-(IMIDAZOL-1-YL)PROPYL]THIOUREA
433322-01-1 [RN]
N-ethyl-N'-[3-(1H-imidazol-1-yl)propyl]thiourea

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

ZINC02996325 [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: 381.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.7±28.4 °C
    Index of Refraction: 1.595
    Molar Refractivity: 61.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): -1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.40
    Polar Surface Area: 74 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 181.7±7.0 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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  6.978e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1531.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.767E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4299
   Biowin6 (MITI Non-Linear Model):   0.3498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0063
 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):  0.00429 Pa (3.22E-005 mm Hg)
  Log Koa (Koawin est  ): 7.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000699 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0246 
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0994 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.94
      Log Koc:  1.939 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.397E+005  hours   (1.832E+004 days)
    Half-Life from Model Lake : 4.797E+006  hours   (1.999E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0212          1.39         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 914 hr

    Click to predict properties on the Chemicalize site


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