ChemSpider 2D Image | 3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile | C18H24N2OS

3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID4589406

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Amino-2-{[3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-yliden]methyl}-3-sulfanylacrylonitril [German] [ACD/IUPAC Name]
(2E)-3-Amino-2-{[3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl}-3-sulfanylacrylonitrile [ACD/IUPAC Name]
(2E)-3-Amino-2-{[3,5-bis(2-méthyl-2-propanyl)-4-oxo-2,5-cyclohexadién-1-ylidène]méthyl}-3-sulfanylacrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 3-amino-2-[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]-3-mercapto-, (2E)- [ACD/Index Name]
3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile
(2E)-3-AMINO-2-[(3,5-DI-TERT-BUTYL-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-3-SULFANYLPROP-2-ENENITRILE
(E)-3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile
(E)-3-amino-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-sulfanylprop-2-enenitrile
148741-30-4 [RN]
2-Propenethioamide, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-cyano-, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 879 [DBID]
AG-879 [DBID]
EU-0101175 [DBID]
Lopac-T-2067 [DBID]
NCGC00016007-01 [DBID]
T2067_SIGMA [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: 443.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.2±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 405.78
ACD/KOC (pH 5.5): 2145.65
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 11.08
ACD/KOC (pH 7.4): 58.58
Polar Surface Area: 106 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 272.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    Subcooled liquid VP: 5.94E-007 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):  54.68
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Thiols(mercaptans)
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -6.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6967
   Biowin2 (Non-Linear Model)     :   0.5913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9952  (months      )
   Biowin4 (Primary Survey Model) :   3.0401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7450
 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):  7.92E-005 Pa (5.94E-007 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9768 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.390500 E-17 cm3/molecule-sec
      Half-Life =     2.935 Days (at 7E11 mol/cm3)
      Half-Life =     70.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6019
      Log Koc:  3.780 

 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 = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.644E+005  hours   (1.101E+004 days)
    Half-Life from Model Lake : 2.884E+006  hours   (1.202E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0265          1.98         1000       
   Water     11.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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