ChemSpider 2D Image | 6-[(Diethylamino)acetyl]-1,3-dimethyl-5-(3-nitrophenyl)-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4(1H,3H)-dione | C25H27N5O6

6-[(Diethylamino)acetyl]-1,3-dimethyl-5-(3-nitrophenyl)-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4(1H,3H)-dione

  • Molecular FormulaC25H27N5O6
  • Average mass493.512 Da
  • Monoisotopic mass493.196136 Da
  • ChemSpider ID2608586

More details:

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

6-[(Diethylamino)acetyl]-1,3-dimethyl-5-(3-nitrophenyl)-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
6-[(Diethylamino)acetyl]-1,3-dimethyl-5-(3-nitrophenyl)-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4(1H,3H)-dione [ACD/IUPAC Name]
6-[2-(Diéthylamino)acétyl]-1,3-diméthyl-5-(3-nitrophényl)-5,6-dihydropyrimido[4,5-b][1,5]benzoxazépine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4,5-b][1,5]benzoxazepine-2,4(1H,3H)-dione, 6-[2-(diethylamino)acetyl]-5,6-dihydro-1,3-dimethyl-5-(3-nitrophenyl)- [ACD/Index Name]
10-(2-Diethylamino-acetyl)-2,4-dimethyl-11-(3-nitro-phenyl)-10,11-dihydro-4H-5-oxa-2,4,10-triaza-dibenzo[a,d]cycloheptene-1,3-dione
381182-58-7 [RN]
6-[2-(diethylamino)acetyl]-1,3-dimethyl-5-(3-nitrophenyl)-5H-pyrimido[4,5-b][1,5]benzoxazepine-2,4-dione

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 667.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.4±34.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 130.6±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.71
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 23.52
    ACD/KOC (pH 7.4): 233.00
    Polar Surface Area: 119 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 70.0±5.0 dyne/cm
    Molar Volume: 350.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-017  (Modified Grain method)
    Subcooled liquid VP: 8.48E-014 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):  19.34
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -18.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3444
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5008
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8134
 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):  1.13E-011 Pa (8.48E-014 mm Hg)
  Log Koa (Koawin est  ): 19.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+005 
       Octanol/air (Koa) model:  8.34E+006 
   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 = 136.0442 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  1.114E+004
      Log Koc:  4.047 

 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 = 0.400 (BCF = 2.512)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.704E+016  hours   (2.794E+015 days)
    Half-Life from Model Lake : 7.314E+017  hours   (3.047E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.39e-006       1.1          1000       
   Water     39.1            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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