ChemSpider 2D Image | 4-(1,2,3-Thiadiazol-4-yl)benzeneacetonitrile | C10H7N3S

4-(1,2,3-Thiadiazol-4-yl)benzeneacetonitrile

  • Molecular FormulaC10H7N3S
  • Average mass201.248 Da
  • Monoisotopic mass201.036072 Da
  • ChemSpider ID2018933

More details:

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

[4-(1,2,3-Thiadiazol-4-yl)phenyl]acetonitril [German] [ACD/IUPAC Name]
[4-(1,2,3-Thiadiazol-4-yl)phenyl]acetonitrile [ACD/IUPAC Name]
[4-(1,2,3-Thiadiazol-4-yl)phényl]acétonitrile [French] [ACD/IUPAC Name]
175205-46-6 [RN]
4-(1,2,3-Thiadiazol-4-yl)benzeneacetonitrile
Benzeneacetonitrile, 4-(1,2,3-thiadiazol-4-yl)- [ACD/Index Name]
(4-[1,2,3]Thiadiazol-4-Yl-Phenyl)-Acetonitrile
2-(4-(1,2,3-Thiadiazol-4-yl)phenyl)acetonitrile
2-[4-(1,2,3-thiadiazol-4-yl)phenyl]acetonitrile
2-[4-(thiadiazol-4-yl)phenyl]acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00052105 [DBID]
ZINC00106424 [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: 391.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.3±28.4 °C
Index of Refraction: 1.617
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.63
ACD/KOC (pH 5.5): 237.55
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.63
ACD/KOC (pH 7.4): 237.55
Polar Surface Area: 78 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 156.8±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-007  (Modified Grain method)
    Subcooled liquid VP: 9.59E-006 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):  1212
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2003.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1705
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3516
 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):  0.00128 Pa (9.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.000317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0781 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3983 E-12 cm3/molecule-sec
      Half-Life =     3.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.8
      Log Koc:  2.604 

 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 = 0.460 (BCF = 2.882)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+006  hours   (5.646E+004 days)
    Half-Life from Model Lake : 1.478E+007  hours   (6.159E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0077          75.5         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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