ChemSpider 2D Image | 5-Cyclopentyl-1,3,4-thiadiazol-2-amine | C7H11N3S

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

  • Molecular FormulaC7H11N3S
  • Average mass169.247 Da
  • Monoisotopic mass169.067368 Da
  • ChemSpider ID1554378

More details:

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

1,3,4-Thiadiazol-2-amine, 5-cyclopentyl- [ACD/Index Name]
57235-54-8 [RN]
5-Cyclopentyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-Cyclopentyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-Cyclopentyl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
[57235-54-8] [RN]
2-Amino-5-butyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
2-Amino-5-cyclopentyl-1,3,4-thiadiazole
5-Cyclopentyl-[1,3,4]thiadiazol-2-ylamine

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

BAS 00600077 [DBID]
MFCD01044255 [DBID]
MLS000107652 [DBID]
SMR000103618 [DBID]
ZINC02571727 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 331.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.0±23.2 °C
    Index of Refraction: 1.624
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.10
    ACD/KOC (pH 5.5): 126.07
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.26
    ACD/KOC (pH 7.4): 129.39
    Polar Surface Area: 80 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 131.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000321 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):  2933
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39770 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -7.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4879
   Biowin2 (Non-Linear Model)     :   0.3264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1201
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0032
 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):  0.0428 Pa (0.000321 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-005 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00558 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1958 E-12 cm3/molecule-sec
      Half-Life =     1.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.9
      Log Koc:  1.732 

 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 = 0.495 (BCF = 3.124)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.144E+005  hours   (3.81E+004 days)
    Half-Life from Model Lake : 9.975E+006  hours   (4.156E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00939         41.4         1000       
   Water     32              900          1000       
   Soil      67.9            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement