ChemSpider 2D Image | 3,3'-[(5-Phenyl-1,3,4-thiadiazol-2-yl)imino]dipropanenitrile | C14H13N5S

3,3'-[(5-Phenyl-1,3,4-thiadiazol-2-yl)imino]dipropanenitrile

  • Molecular FormulaC14H13N5S
  • Average mass283.352 Da
  • Monoisotopic mass283.089172 Da
  • ChemSpider ID575377

More details:

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

3,3'-[(5-Phenyl-1,3,4-thiadiazol-2-yl)imino]dipropanenitrile [ACD/IUPAC Name]
3,3'-[(5-Phényl-1,3,4-thiadiazol-2-yl)imino]dipropanenitrile [French] [ACD/IUPAC Name]
3,3'-[(5-Phenyl-1,3,4-thiadiazol-2-yl)imino]dipropannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3,3'-[(5-phenyl-1,3,4-thiadiazol-2-yl)imino]bis- [ACD/Index Name]
3-[(2-Cyano-ethyl)-(5-phenyl-[1,3,4]thiadiazol-2-yl)-amino]-propionitrile
3-[(2-cyanoethyl)(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
3-[2-cyanoethyl-(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propanenitrile
343588-64-7 [RN]
AC1LD5GF
AGN-PC-0JUJYS
More...

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

MLS000077627 [DBID]
SMR000036030 [DBID]
ZINC02204742 [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: 537.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.6±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.67
    ACD/KOC (pH 5.5): 175.07
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.98
    ACD/KOC (pH 7.4): 180.59
    Polar Surface Area: 105 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 221.4±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  937.7
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8328.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.781E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -13.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1495
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1754  (months      )
   Biowin4 (Primary Survey Model) :   3.0254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1664
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3938
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6086 E-12 cm3/molecule-sec
      Half-Life =     1.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.146 

 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 = 0.155 (BCF = 1.429)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+012  hours   (7.117E+010 days)
    Half-Life from Model Lake : 1.863E+013  hours   (7.764E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.05e-007       38.8         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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