ChemSpider 2D Image | 2-Amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarbonitrile | C13H12N2OS

2-Amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarbonitrile

  • Molecular FormulaC13H12N2OS
  • Average mass244.312 Da
  • Monoisotopic mass244.067032 Da
  • ChemSpider ID585378

More details:

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

100005-23-0 [RN]
2-Amino-4-(4-methoxyphenyl)-5-methyl-3-thiophencarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-méthoxyphényl)-5-méthyl-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(4-methoxyphenyl)-5-methylthiophene-3-carbonitrile
3-Thiophenecarbonitrile, 2-amino-4-(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
[100005-23-0] [RN]
2-Amino-4-(4-methoxy-phenyl)-5-methyl-thiophene-3-carbonitrile
VS-05520

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

MFCD02609524 [DBID]
ZINC00034152 [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: 421.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±28.7 °C
Index of Refraction: 1.637
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.72
ACD/KOC (pH 5.5): 626.48
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.72
ACD/KOC (pH 7.4): 626.48
Polar Surface Area: 87 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 191.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  17.74
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.255 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 :   5.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8911
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0968
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 12.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.7603 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  667.2
      Log Koc:  2.824 

 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 = 1.907 (BCF = 80.74)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+007  hours   (7.611E+005 days)
    Half-Life from Model Lake : 1.993E+008  hours   (8.303E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000477        1.37         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.662           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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