ChemSpider 2D Image | 2-Amino-4-(2,5-dimethylphenyl)-3-thiophenecarbonitrile | C13H12N2S

2-Amino-4-(2,5-dimethylphenyl)-3-thiophenecarbonitrile

  • Molecular FormulaC13H12N2S
  • Average mass228.313 Da
  • Monoisotopic mass228.072113 Da
  • ChemSpider ID585377

More details:

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

2-Amino-4-(2,5-dimethylphenyl)-3-thiophencarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2,5-dimethylphenyl)-3-thiophenecarbonitrile [ACD/IUPAC Name]
2-Amino-4-(2,5-diméthylphényl)-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(2,5-dimethylphenyl)thiophene-3-carbonitrile
3-Thiophenecarbonitrile, 2-amino-4-(2,5-dimethylphenyl)- [ACD/Index Name]
519016-81-0 [RN]
QA-0906
VS-06307

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

MFCD02244485 [DBID]
TimTec1_003530 [DBID]
ZINC00034151 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 388.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±27.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 181.26
    ACD/KOC (pH 5.5): 1439.13
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 181.26
    ACD/KOC (pH 7.4): 1439.13
    Polar Surface Area: 78 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 59.2±5.0 dyne/cm
    Molar Volume: 185.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-007  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  8.662
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -7.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8214
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5670
 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):  0.000936 Pa (7.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00321 
       Octanol/air (Koa) model:  0.0455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0482 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1518
      Log Koc:  3.181 

 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 = 2.266 (BCF = 184.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.462E+005  hours   (3.942E+004 days)
    Half-Life from Model Lake : 1.032E+007  hours   (4.301E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00766         19.7         1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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