ChemSpider 2D Image | 6',7'-Dimethoxy-1'H-spiro[cyclopentane-1,4'-isochromen]-3'-one | C15H18O4

6',7'-Dimethoxy-1'H-spiro[cyclopentane-1,4'-isochromen]-3'-one

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID655626

More details:






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

6',7'-Dimethoxy-1'H-spiro[cyclopentane-1,4'-isochromen]-3'-on [German] [ACD/IUPAC Name]
6',7'-Dimethoxy-1'H-spiro[cyclopentane-1,4'-isochromen]-3'-one [ACD/IUPAC Name]
6',7'-Diméthoxy-1'H-spiro[cyclopentane-1,4'-isochromen]-3'-one [French] [ACD/IUPAC Name]
Spiro[1H-2-benzopyran-4(3H),1'-cyclopentan]-3-one, 6,7-dimethoxy- [ACD/Index Name]
331463-64-0 [RN]
6,7-dimethoxyspiro[1H-isochromene-4,1'-cyclopentane]-3-one
AC1LFA4X
AGN-PC-0JVVHP
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1377654
More...

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

BAS 00335711 [DBID]
ChemDiv2_000896 [DBID]
MLS000104640 [DBID]
SMR000054573 [DBID]
UNM000000616001 [DBID]
ZINC00197676 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 202.1±28.8 °C
Index of Refraction: 1.562
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.56
ACD/KOC (pH 5.5): 392.97
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.56
ACD/KOC (pH 7.4): 392.97
Polar Surface Area: 45 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 214.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-005 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):  197.6
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -5.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8767
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7741
   Biowin6 (MITI Non-Linear Model):   0.8241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1923
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 8.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  5.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2208 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840.9
      Log Koc:  2.925 

 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 = 1.112 (BCF = 12.93)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+004  hours   (1587 days)
    Half-Life from Model Lake : 4.156E+005  hours   (1.732E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.107           4.13         1000       
   Water     21.4            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement