ChemSpider 2D Image | N-Cyclohexyl-N-methyl-1,3,4-thiadiazole-2,5-diamine | C9H16N4S

N-Cyclohexyl-N-methyl-1,3,4-thiadiazole-2,5-diamine

  • Molecular FormulaC9H16N4S
  • Average mass212.315 Da
  • Monoisotopic mass212.109573 Da
  • ChemSpider ID4467998

More details:






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

1,3,4-Thiadiazole-2,5-diamine, N2-cyclohexyl-N2-methyl- [ACD/Index Name]
N-Cyclohexyl-N-methyl-1,3,4-thiadiazol-2,5-diamin [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-1,3,4-thiadiazole-2,5-diamine [ACD/IUPAC Name]
N-Cyclohexyl-N-méthyl-1,3,4-thiadiazole-2,5-diamine [French] [ACD/IUPAC Name]
(5-amino-1,3,4-thiadiazol-2-yl)-cyclohexyl-methyl-amine
1,3,4-thiadiazole-2,5-diamine, N-cyclohexyl-N-methyl-
2-N-cyclohexyl-2-N-methyl-1,3,4-thiadiazole-2,5-diamine
72269-94-4 [RN]
cid_5308115
MFCD15093827 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_002890 [DBID]
MLS000120059 [DBID]
SMR000096976 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 358.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.8±23.2 °C
Index of Refraction: 1.638
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 21.84
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.49
ACD/KOC (pH 7.4): 193.74
Polar Surface Area: 83 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 168.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  217.4
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -9.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0505
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1568
 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):  0.00597 Pa (4.48E-005 mm Hg)
  Log Koa (Koawin est  ): 11.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000502 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3258 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.31
      Log Koc:  1.535 

 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 = 1.320 (BCF = 20.88)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.365E+007  hours   (2.236E+006 days)
    Half-Life from Model Lake : 5.853E+008  hours   (2.439E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000131        7.07         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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