ChemSpider 2D Image | (2Z)-2-[({4-Fluoro-2-[4-(2-methyl-2-propanyl)-1H-1,2,3-triazol-1-yl]benzyl}amino)(hydroxy)methylene]-10,10-dimethyl-2,7,8,10-tetrahydro-6H-pyrimido[2,1-c][1,4]oxazepine-3,4-dione | C24H29FN6O4

(2Z)-2-[({4-Fluoro-2-[4-(2-methyl-2-propanyl)-1H-1,2,3-triazol-1-yl]benzyl}amino)(hydroxy)methylene]-10,10-dimethyl-2,7,8,10-tetrahydro-6H-pyrimido[2,1-c][1,4]oxazepine-3,4-dione

  • Molecular FormulaC24H29FN6O4
  • Average mass484.523 Da
  • Monoisotopic mass484.223419 Da
  • ChemSpider ID10122682

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[({4-Fluor-2-[4-(2-methyl-2-propanyl)-1H-1,2,3-triazol-1-yl]benzyl}amino)(hydroxy)methylen]-10,10-dimethyl-2,7,8,10-tetrahydro-6H-pyrimido[2,1-c][1,4]oxazepin-3,4-dion [German] [ACD/IUPAC Name]
(2Z)-2-[({4-Fluoro-2-[4-(2-methyl-2-propanyl)-1H-1,2,3-triazol-1-yl]benzyl}amino)(hydroxy)methylene]-10,10-dimethyl-2,7,8,10-tetrahydro-6H-pyrimido[2,1-c][1,4]oxazepine-3,4-dione [ACD/IUPAC Name]
(2Z)-2-[({4-Fluoro-2-[4-(2-méthyl-2-propanyl)-1H-1,2,3-triazol-1-yl]benzyl}amino)(hydroxy)méthylène]-10,10-diméthyl-2,7,8,10-tétrahydro-6H-pyrimido[2,1-c][1,4]oxazépine-3,4-dione [French] [ACD/IUPAC Name]
6H-Pyrimido[2,1-c][1,4]oxazepine-3,4-dione, 2-[[[[2-[4-(1,1-dimethylethyl)-1H-1,2,3-triazol-1-yl]-4-fluorophenyl]methyl]amino]hydroxymethylene]-2,7,8,10-tetrahydro-10,10-dimethyl-, (2Z)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.7±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 82.27
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 122 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 352.5±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-018  (Modified Grain method)
    Subcooled liquid VP: 1.02E-015 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):  43.32
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1637.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -22.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4856
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4944
 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):  1.36E-013 Pa (1.02E-015 mm Hg)
  Log Koa (Koawin est  ): 22.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+007 
       Octanol/air (Koa) model:  5.48E+009 
   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 = 114.2686 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  4497
      Log Koc:  3.653 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+021  hours   (4.795E+019 days)
    Half-Life from Model Lake : 1.255E+022  hours   (5.23E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.86e-008       2.21         1000       
   Water     53.1            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement