ChemSpider 2D Image | 3-Oxatricyclo[4.2.1.0~2,4~]non-9-yl (3,5-dinitrophenyl)carbamate | C15H15N3O7

3-Oxatricyclo[4.2.1.02,4]non-9-yl (3,5-dinitrophenyl)carbamate

  • Molecular FormulaC15H15N3O7
  • Average mass349.296 Da
  • Monoisotopic mass349.091003 Da
  • ChemSpider ID329930

More details:

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

(3,5-Dinitrophényl)carbamate de 3-oxatricyclo[4.2.1.02,4]non-9-yle [French] [ACD/IUPAC Name]
3-Oxatricyclo[4.2.1.02,4]non-9-yl (3,5-dinitrophenyl)carbamate [ACD/IUPAC Name]
3-Oxatricyclo[4.2.1.02,4]non-9-yl-(3,5-dinitrophenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3,5-dinitrophenyl)-, 3-oxatricyclo[4.2.1.02,4]non-9-yl ester [ACD/Index Name]
3-oxatricyclo[4.2.1.02,4]non-9-yl (3,5-dinitrophenyl)carbamate

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

AIDS138770 [DBID]
AIDS-138770 [DBID]
NCI60_015942 [DBID]
NSC646208 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 457.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.5±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.00
ACD/KOC (pH 5.5): 513.84
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.99
ACD/KOC (pH 7.4): 513.82
Polar Surface Area: 143 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 224.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  14.12
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68679 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Epoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2966
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0327  (months      )
   Biowin4 (Primary Survey Model) :   3.3109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5982
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2984
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 16.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9009 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.7
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.535E-004  L/mol-sec
  Kb Half-Life at pH 8:      86.655  years  
  Kb Half-Life at pH 7:     866.547  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.169E-001  L/mol-sec
  Ka Half-Life at pH 7:     253.112  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.686 (BCF = 48.55)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+012  hours   (7.728E+010 days)
    Half-Life from Model Lake : 2.023E+013  hours   (8.43E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.85e-008       14.3         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement