ChemSpider 2D Image | N,N'-Dibutyl-1,3,4-thiadiazole-2,5-diamine | C10H20N4S

N,N'-Dibutyl-1,3,4-thiadiazole-2,5-diamine

  • Molecular FormulaC10H20N4S
  • Average mass228.358 Da
  • Monoisotopic mass228.140869 Da
  • ChemSpider ID15395508

More details:

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

1,3,4-Thiadiazole-2,5-diamine, N2,N5-dibutyl- [ACD/Index Name]
N,N'-Dibutyl-1,3,4-thiadiazol-2,5-diamin [German] [ACD/IUPAC Name]
N,N'-Dibutyl-1,3,4-thiadiazole-2,5-diamine [ACD/IUPAC Name]
N,N'-Dibutyl-1,3,4-thiadiazole-2,5-diamine [French] [ACD/IUPAC Name]
2-N,5-N-dibutyl-1,3,4-thiadiazole-2,5-diamine
64524-60-3 [RN]
MFCD21606310 [MDL number]
N2,N5-dibutyl-1,3,4-thiadiazole-2,5-diamine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 335.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.6±23.2 °C
    Index of Refraction: 1.582
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 82.17
    ACD/KOC (pH 5.5): 762.38
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.41
    ACD/KOC (pH 7.4): 968.71
    Polar Surface Area: 78 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 203.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-006  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  47.2
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1569.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3882
   Biowin2 (Non-Linear Model)     :   0.4108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0147
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3582
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 12.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5264 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.6
      Log Koc:  2.548 

 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 = 1.841 (BCF = 69.34)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+008  hours   (7.172E+006 days)
    Half-Life from Model Lake : 1.878E+009  hours   (7.824E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       9.13e-005       9.33         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.487           3.24e+003    0          
     Persistence Time: 781 hr

    Click to predict properties on the Chemicalize site


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