ChemSpider 2D Image | (4S)-2-Amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C23H23N5O5

(4S)-2-Amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC23H23N5O5
  • Average mass449.459 Da
  • Monoisotopic mass449.169922 Da
  • ChemSpider ID1026863

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-2-Amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
(4S)-2-Amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
(4S)-2-Amino-4-{4-méthoxy-3-[(4-nitro-1H-pyrazol-1-yl)méthyl]phényl}-7,7-diméthyl-5-oxo-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-4-[4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-5-oxo-, (4S)- [ACD/Index Name]

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

ZINC00994789 [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: 725.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.6±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.54
ACD/KOC (pH 5.5): 708.76
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.94
ACD/KOC (pH 7.4): 712.94
Polar Surface Area: 149 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 315.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.76E-011 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):  0.1255
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44577 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -17.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3113
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4514  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5674
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1689
 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):  3.68E-009 Pa (2.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  815 
       Octanol/air (Koa) model:  5.5E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3242 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7511
      Log Koc:  3.876 

 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 = 1.385 (BCF = 24.29)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+016  hours   (9.236E+014 days)
    Half-Life from Model Lake : 2.418E+017  hours   (1.008E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       8.27e-009       9.39         1000       
   Water     9.39            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 5.51e+003 hr

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