ChemSpider 2D Image | 2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C15H16N4O2

2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID4164541

More details:

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

2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(1,5-diméthyl-1H-pyrazol-4-yl)-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
2-amino-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
492425-50-0 [RN]
AC1NLL8N
AGN-PC-0JWVCR
CHEMBL1429546
More...

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

AK-968/41017447 [DBID]
MLS000698203 [DBID]
SMR000227878 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 585.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.0±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 76.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.56
    ACD/KOC (pH 5.5): 68.06
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.57
    ACD/KOC (pH 7.4): 68.41
    Polar Surface Area: 94 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 199.7±7.0 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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-009  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  2.753e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8418
   Biowin2 (Non-Linear Model)     :   0.8805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1900
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6239
 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):  4.32E-005 Pa (3.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0694 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.715 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.9618 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.54
      Log Koc:  1.639 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.582E+009  hours   (2.742E+008 days)
    Half-Life from Model Lake :  7.18E+010  hours   (2.992E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.19e-006       0.819        1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement