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Search term: MF = 'C_{16}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | 2-Amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C16H16N2O2S

2-Amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC16H16N2O2S
  • Average mass300.375 Da
  • Monoisotopic mass300.093262 Da
  • ChemSpider ID2019511

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

2-Amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-5-oxo-4-(2-thiényl)-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-(2-thienyl)- [ACD/Index Name]
MFCD00096533 [MDL number]
153790-54-6 [RN]
2-AMINO-7,7-DIMETHYL-5-OXO-4-(2-THIENYL)-4,6,7,8-TETRAHYDRO2H-CHROMENE-3-CARBONITRILE
2-AMINO-7,7-DIMETHYL-5-OXO-4-(2-THIENYL)-4,6,7,8-TETRAHYDRO-2H-CHROMENE-3-CARBONITRILE
2-amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-4H-6,7,8-trihydrochromene-3-carbonitr ile
2-amino-7,7-dimethyl-5-oxo-4-(2-thienyl)-4H-6,7,8-trihydrochromene-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0025/0001186 [DBID]
BAS 00673076 [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: 543.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.5±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 80.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.50
    ACD/KOC (pH 5.5): 482.90
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.69
    ACD/KOC (pH 7.4): 485.21
    Polar Surface Area: 104 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 59.2±5.0 dyne/cm
    Molar Volume: 227.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  1095
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.3702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1593  (months      )
   Biowin4 (Primary Survey Model) :   3.1385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1655
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7368
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 11.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.0847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.4546 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  349.2
      Log Koc:  2.543 

 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 = 0.915 (BCF = 8.214)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+008  hours   (4.735E+006 days)
    Half-Life from Model Lake :  1.24E+009  hours   (5.165E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000275        1.13         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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