ChemSpider 2D Image | 2,4-Dinitrophenylmorphine | C23H21N3O7

2,4-Dinitrophenylmorphine

  • Molecular FormulaC23H21N3O7
  • Average mass451.429 Da
  • Monoisotopic mass451.137939 Da
  • ChemSpider ID4676589
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5α,6α)-3-(2,4-Dinitrophenoxy)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol [ACD/IUPAC Name]
(5α,6α)-3-(2,4-Dinitrophenoxy)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol [German] [ACD/IUPAC Name]
(5α,6α)-3-(2,4-Dinitrophénoxy)-17-méthyl-7,8-didéhydro-4,5-époxymorphinane-6-ol [French] [ACD/IUPAC Name]
2,4-Dinitrophenyl ether of morphine
2,4-Dinitrophenyl morphine
2,4-Dinitrophenylmorphine
4-27-00-02234 [Beilstein]
58534-70-6 [RN]
Morphinan-6-ol, 7,8-didehydro-3-(2,4-dinitrophenoxy)-4,5-epoxy-17-methyl-, (5α,6α)- [ACD/Index Name]
DNPM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0071740 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.733
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 32.98
Polar Surface Area: 134 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 83.5±5.0 dyne/cm
Molar Volume: 287.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-016  (Modified Grain method)
    Subcooled liquid VP: 3.11E-013 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):  108
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.401E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -16.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0106
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4201
 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):  4.15E-011 Pa (3.11E-013 mm Hg)
  Log Koa (Koawin est  ): 18.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+004 
       Octanol/air (Koa) model:  1.55E+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 = 228.7862 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  3.863E+004
      Log Koc:  4.587 

 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 = 0.877 (BCF = 7.53)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.853E+015  hours   (1.189E+014 days)
    Half-Life from Model Lake : 3.113E+016  hours   (1.297E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       9.31e-006       0.618        1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr




                    

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