ChemSpider 2D Image | MFCD01956708 | C17H11N3O3S

MFCD01956708

  • Molecular FormulaC17H11N3O3S
  • Average mass337.353 Da
  • Monoisotopic mass337.052124 Da
  • ChemSpider ID608357

More details:

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

2-Methoxy-4-(3-nitrophenyl)-6-(2-thienyl)nicotinonitril [German] [ACD/IUPAC Name]
2-Methoxy-4-(3-nitrophenyl)-6-(2-thienyl)nicotinonitrile [ACD/IUPAC Name]
2-Méthoxy-4-(3-nitrophényl)-6-(2-thiényl)nicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-methoxy-4-(3-nitrophenyl)-6-(2-thienyl)- [ACD/Index Name]
MFCD01956708
2-methoxy-4-(3-nitrophenyl)-6-(thiophen-2-yl)pyridine-3-carbonitrile
2-methoxy-4-(3-nitrophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
374544-23-7 [RN]

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

ChemDiv1_010094 [DBID]
ZINC00075246 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 511.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.05
    ACD/KOC (pH 5.5): 2949.90
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.05
    ACD/KOC (pH 7.4): 2949.90
    Polar Surface Area: 120 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 74.7±5.0 dyne/cm
    Molar Volume: 235.8±5.0 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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-011  (Modified Grain method)
    Subcooled liquid VP: 8.41E-009 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):  0.5646
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -10.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5662
   Biowin2 (Non-Linear Model)     :   0.7239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9294  (months      )
   Biowin4 (Primary Survey Model) :   3.2458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1795
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5981
 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):  1.12E-006 Pa (8.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8479 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.495E+004
      Log Koc:  4.813 

 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 = 2.421 (BCF = 263.6)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.313E+009  hours   (9.636E+007 days)
    Half-Life from Model Lake : 2.523E+010  hours   (1.051E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.000335        17.3         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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