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Search term: MF = 'C_{10}H_{12}ClN_{5}S'
ChemSpider 2D Image | 3-[[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]thio]-1-propanamine | C10H12ClN5S

3-[[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]thio]-1-propanamine

  • Molecular FormulaC10H12ClN5S
  • Average mass269.754 Da
  • Monoisotopic mass269.050201 Da
  • ChemSpider ID1565365

More details:

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

1003988-81-5 [RN]
1-Propanamine, 3-[[1-(4-chlorophenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
3-[[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]thio]-1-propanamine
3-{[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-1-propanamine [ACD/IUPAC Name]
3-{[1-(4-Chlorophényl)-1H-tétrazol-5-yl]sulfanyl}-1-propanamine [French] [ACD/IUPAC Name]
3-{[1-(4-Chlorphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-propanamin [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 450.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.19
Polar Surface Area: 95 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 182.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    Subcooled liquid VP: 7.34E-006 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):  1.016e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.838E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5905
   Biowin2 (Non-Linear Model)     :   0.1509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3074
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6916 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.265E+004
      Log Koc:  4.917 

 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 = 0.440 (BCF = 2.753)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+011  hours   (4.605E+009 days)
    Half-Life from Model Lake : 1.206E+012  hours   (5.024E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.14e-007       5.88         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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