ChemSpider 2D Image | MFCD02081220 | C17H18ClNO4

MFCD02081220

  • Molecular FormulaC17H18ClNO4
  • Average mass335.782 Da
  • Monoisotopic mass335.092438 Da
  • ChemSpider ID611839

More details:

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

2-[(2-Chlor-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-[(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N,N-dimethylacetamide [ACD/IUPAC Name]
2-[(2-Chloro-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-chloro-7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-N,N-dimethyl- [ACD/Index Name]
MFCD02081220
2-({4-chloro-9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-5-yl}oxy)-N,N-dimethylacetamide
2-(2-chloro-6-oxo(7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yloxy))-N,N-dimethylacetamide
2-(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-N,N-dimethyl-acetamide
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N,N-dimethylacetamide
307550-28-3 [RN]

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

BIM-0031573.P001 [DBID]
CBMicro_031399 [DBID]
EU-0080238 [DBID]
UNM000000661601 [DBID]
ZINC00083536 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 551.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 85.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 191.10
    ACD/KOC (pH 5.5): 1494.62
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 191.10
    ACD/KOC (pH 7.4): 1494.63
    Polar Surface Area: 56 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 248.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  50.79
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.699E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.2539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5883
 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):  1.05E-005 Pa (7.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5998 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1850
      Log Koc:  3.267 

 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 = 1.258 (BCF = 18.12)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.564E+008  hours   (1.485E+007 days)
    Half-Life from Model Lake : 3.888E+009  hours   (1.62E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000305        0.0255       1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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