PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 5-Acetyl-2-amino-4-methyl-3-thiophenecarbonitrile | C8H8N2OS

5-Acetyl-2-amino-4-methyl-3-thiophenecarbonitrile

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID588734

More details:






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

3-Thiophenecarbonitrile, 5-acetyl-2-amino-4-methyl- [ACD/Index Name]
5-Acetyl-2-amino-4-methyl-3-thiophencarbonitril [German] [ACD/IUPAC Name]
5-Acetyl-2-amino-4-methyl-3-thiophenecarbonitrile [ACD/IUPAC Name]
5-Acétyl-2-amino-4-méthyl-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
5-Acetyl-2-amino-4-methyl-thiophene-3-carbonitrile
MFCD00795573 [MDL number]
2-AMINO-5-ACETYL-4-METHYLTHIOPHENE-3-CARBONITRILE
327066-20-6 [RN]
5-acetyl-2-amino-4-methyl-3-thienyl cyanide
5-acetyl-2-amino-4-methylthiophene-3-carbonitrile

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

ZINC00038880 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 415.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.8±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 47.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.54
ACD/KOC (pH 5.5): 161.54
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.54
ACD/KOC (pH 7.4): 161.54
Polar Surface Area: 95 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 139.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  2702
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23888 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 :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7965
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2850
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 10.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.00495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2393 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.599 (BCF = 0.2515)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.91E+007  hours   (1.629E+006 days)
    Half-Life from Model Lake : 4.266E+008  hours   (1.777E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00025         5.32         1000       
   Water     37.8            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement