Found 1743 results

Search term: MF = 'C_{8}H_{15}N_{3}S'
ChemSpider 2D Image | MFCD01043752 | C8H15N3S

MFCD01043752

  • Molecular FormulaC8H15N3S
  • Average mass185.290 Da
  • Monoisotopic mass185.098663 Da
  • ChemSpider ID1460015

More details:

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

1,3,4-Thiadiazol-2-amine, 5-hexyl- [ACD/Index Name]
52057-91-7 [RN]
5-Hexyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-Hexyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-Hexyl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
MFCD01043752
5-hexyl-1,3,4-thiadiazole-2-ylamine
QA-1964

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

EU-0001556 [DBID]
MLS000532032 [DBID]
SMR000136974 [DBID]
ZINC02268909 [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: 316.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 145.2±23.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.45
    ACD/KOC (pH 5.5): 457.89
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.65
    ACD/KOC (pH 7.4): 484.82
    Polar Surface Area: 80 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 166.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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):  648.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3050.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.215E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.7092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1456
   Biowin6 (MITI Non-Linear Model):   0.0804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1431
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 9.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  0.0315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4041 E-12 cm3/molecule-sec
      Half-Life =     1.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.31
      Log Koc:  1.979 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.175E+005  hours   (1.323E+004 days)
    Half-Life from Model Lake : 3.464E+006  hours   (1.443E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.046           34.7         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 724 hr

    Click to predict properties on the Chemicalize site


    Advertisement