ChemSpider 2D Image | 5-Pentyl-1,3,4-thiadiazol-2-amine | C7H13N3S

5-Pentyl-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC7H13N3S
  • Average mass171.263 Da
  • Monoisotopic mass171.083023 Da
  • ChemSpider ID1302155

More details:

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

1,3,4-Thiadiazol-2-amine, 5-pentyl- [ACD/Index Name]
52057-90-6 [RN]
5-Pentyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-Pentyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-Pentyl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
[52057-90-6] [RN]
1,3,4-Thiadiazole, 2-amino-5-pentyl-
4-thiadiazole,2-amino-5-pentyl-3
5-Pentyl-[1,3,4]thiadiazol-2-ylamine
5-pentyl-1,3,4-thiadiazol-2-amine|1,3,4-thiadiazol-2-amine, 5-pentyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2478/0105280 [DBID]
BRN 0129578 [DBID]
MFCD00727991 [DBID]
MLS000532028 [DBID]
SMR000136970 [DBID]
ZINC01870940 [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: 302.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 136.8±23.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.15
    ACD/KOC (pH 5.5): 285.62
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.72
    ACD/KOC (pH 7.4): 294.11
    Polar Surface Area: 80 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 150.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000408 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):  1991
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9709.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.376E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5954
   Biowin2 (Non-Linear Model)     :   0.7485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9092  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1379
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1171
 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):  0.0544 Pa (0.000408 mm Hg)
  Log Koa (Koawin est  ): 8.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-005 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00199 
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9910 E-12 cm3/molecule-sec
      Half-Life =     1.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.67
      Log Koc:  1.713 

 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 = 0.638 (BCF = 4.344)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.054E+005  hours   (1.689E+004 days)
    Half-Life from Model Lake : 4.423E+006  hours   (1.843E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0375          42.8         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 674 hr

    Click to predict properties on the Chemicalize site


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