ChemSpider 2D Image | MFCD00216608 | C20H20N2O4

MFCD00216608

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID90136

More details:

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

1',3'-Dihydro-8-methoxy-1',3',3'-trimethyl-6-nitrospiro(2H-1-benzopyran-2,2'-(2H)indole)
1',3'-Dihydro-8-methoxy-1',3',3'-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-(2H)-indole]
1498-89-1 [RN]
216-103-0 [EINECS]
8-Methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole] [ACD/IUPAC Name]
8-Methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole] [German] [ACD/IUPAC Name]
8-Méthoxy-1',3',3'-triméthyl-6-nitro-1',3'-dihydrospiro[chromene-2,2'-indole] [French] [ACD/IUPAC Name]
MFCD00216608
Spiro[2H-1-benzopyran-2,2'-[2H]indole], 1',3'-dihydro-8-methoxy-1',3',3'-trimethyl-6-nitro- [ACD/Index Name]
spiro[2h-1-benzopyran-2,2'-indoline], 8-methoxy-1',3',3'-trimethyl-6-nitro-
More...

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

433926_SIAL [DBID]
NSC206175 [DBID]
UNM000000498501 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.4±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2916.18
ACD/KOC (pH 5.5): 10509.72
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2918.94
ACD/KOC (pH 7.4): 10519.66
Polar Surface Area: 68 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 266.2±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  0.007273
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -7.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0346
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0196
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8032
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  44.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.1737 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.69E+004
      Log Koc:  4.228 

 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 = 4.282 (BCF = 1.916e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+006  hours   (1.159E+005 days)
    Half-Life from Model Lake : 3.035E+007  hours   (1.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.00108         1            1000       
   Water     0.877           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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