ChemSpider 2D Image | ORM-10103 | C20H16N2O4

ORM-10103

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID16470039

More details:

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

5-Nitro-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridin [German] [ACD/IUPAC Name]
5-Nitro-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine [ACD/IUPAC Name]
5-Nitro-2-[(2-phényl-3,4-dihydro-2H-chromén-6-yl)oxy]pyridine [French] [ACD/IUPAC Name]
ORM-10103
488847-28-5 [RN]
5-nitro-2-(2-phenylchroman-6-yl)oxypyridine
5-Nitro-2-[(2-phenyl-3,4-dihydro-2H-1-benzopyran-6-yl)oxy]pyridine
PYRIDINE, 2-[(3,4-DIHYDRO-2-PHENYL-2H-1-BENZOPYRAN-6-YL)OXY]-5-NITRO- [ACD/Index Name]

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

Density: 1.3±0.0 g/cm3
Boiling Point: 515.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 75.7±0.0 kJ/mol
Flash Point: 265.3±0.0 °C
Index of Refraction: 1.634
Molar Refractivity: 95.6±0.0 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1643.73
ACD/KOC (pH 5.5): 6974.10
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1643.73
ACD/KOC (pH 7.4): 6974.11
Polar Surface Area: 77 Å2
Polarizability: 37.9±0.0 10-24cm3
Surface Tension: 56.4±0.0 dyne/cm
Molar Volume: 267.1±0.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.49E-008 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):  0.07395
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82583 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.818E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5687
   Biowin2 (Non-Linear Model)     :   0.6874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8765  (months      )
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1102
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5789
 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-005 Pa (8.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  73.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3285 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+005
      Log Koc:  5.451 

 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 = 3.396 (BCF = 2490)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+007  hours   (2.663E+006 days)
    Half-Life from Model Lake : 6.971E+008  hours   (2.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000874        6.06         1000       
   Water     4.83            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  29              1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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