ChemSpider 2D Image | PBOX6 | C25H20N2O3

PBOX6

  • Molecular FormulaC25H20N2O3
  • Average mass396.438 Da
  • Monoisotopic mass396.147400 Da
  • ChemSpider ID8041202

More details:

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

290814-68-5 [RN]
6-(1-Naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl dimethylcarbamate [ACD/IUPAC Name]
6-(1-Naphthyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
6-(Naphthalen-1-yl)benzo[b]pyrrolo[1,2-d][1,4]oxazepin-7-yl dimethylcarbamate
7-[[Dimethylcarbamoyl]oxy]-6-(1-naphthyl)pyrrolo-[2,1-d](1,5)-benzoxazepine
Carbamic acid, N,N-dimethyl-, 6-(1-naphthalenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl ester [ACD/Index Name]
Diméthylcarbamate de 6-(1-naphtyl)pyrrolo[2,1-d][1,5]benzoxazépin-7-yle [French] [ACD/IUPAC Name]
Dimethyl-carbamic acid 5-naphthalen-1-yl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
IN93MQ497D
PBOX6
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 305.0±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3199.35
    ACD/KOC (pH 5.5): 11233.56
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3199.35
    ACD/KOC (pH 7.4): 11233.56
    Polar Surface Area: 44 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 322.3±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.87E-009 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):  0.005302
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.6540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2182  (months      )
   Biowin4 (Primary Survey Model) :   3.5465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1997
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4811
 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):  3.83E-007 Pa (2.87E-009 mm Hg)
  Log Koa (Koawin est  ): 19.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84 
       Octanol/air (Koa) model:  7.48E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.8270 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.066E+006
      Log Koc:  6.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.021E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.152E+005  years  
  Kb Half-Life at pH 7: 2.152E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.514 (BCF = 3265)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.919E+012  hours   (2.05E+011 days)
    Half-Life from Model Lake : 5.366E+013  hours   (2.236E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       3.6e-007        0.18         1000       
   Water     4.17            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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