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Search term: MF = 'C_{8}H_{7}N_{3}S'
ChemSpider 2D Image | N-Phenyl-1,3,4-thiadiazol-2-amine | C8H7N3S

N-Phenyl-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC8H7N3S
  • Average mass177.226 Da
  • Monoisotopic mass177.036072 Da
  • ChemSpider ID671034

More details:

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

1,3,4-Thiadiazol-2-amine, N-phenyl- [ACD/Index Name]
3530-62-9 [RN]
MFCD00807005 [MDL number]
N-Phenyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
N-Phenyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
N-Phényl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
N-phenyl-N-(1,3,4-thiadiazol-2-yl)amine|N-PHENYL-1,3,4-THIADIAZOL-2-AMINE
T5NN DSJ CMR [WLN]
anilino-1,3,4-thiadiazole
N-phenyl-N-(1,3,4-thiadiazol-2-yl)amine
More...

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

ZINC00245038 [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: 303.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.6±23.2 °C
Index of Refraction: 1.689
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.95
ACD/KOC (pH 5.5): 241.15
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.97
ACD/KOC (pH 7.4): 241.49
Polar Surface Area: 66 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 131.4±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0003 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):  3339
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7588.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5575
   Biowin2 (Non-Linear Model)     :   0.5949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 9.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  0.000545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.1684 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.9
      Log Koc:  2.045 

 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 = 0.410 (BCF = 2.568)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+006  hours   (1.068E+005 days)
    Half-Life from Model Lake : 2.797E+007  hours   (1.165E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00342         1.29         1000       
   Water     34.3            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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