ChemSpider 2D Image | N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine | C15H18N4S2

N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

  • Molecular FormulaC15H18N4S2
  • Average mass318.460 Da
  • Monoisotopic mass318.097290 Da
  • ChemSpider ID1591680

More details:

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

2H-Azepin-7-amine, 3,4,5,6-tetrahydro-N-[5-[(phenylmethyl)thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amin [German] [ACD/IUPAC Name]
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine [ACD/IUPAC Name]
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3,4,5,6-tétrahydro-2H-azépin-7-amine [French] [ACD/IUPAC Name]

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

MLS000058361 [DBID]
SMR000063694 [DBID]
ZINC02659637 [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: 492.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±26.8 °C
Index of Refraction: 1.705
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 24.18
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 55.94
ACD/KOC (pH 7.4): 406.94
Polar Surface Area: 104 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 236.4±7.0 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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.32E-008 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):  0.2266
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.1650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3089
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3081
 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):  1.24E-005 Pa (9.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  6.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6313 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.934E+004
      Log Koc:  4.287 

 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 = 3.470 (BCF = 2954)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.065E+009  hours   (1.694E+008 days)
    Half-Life from Model Lake : 4.435E+010  hours   (1.848E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       1.82e-005       13.1         1000       
   Water     5.88            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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