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Search term: MF = 'C_{19}H_{18}ClNO_{3}'
ChemSpider 2D Image | 5'-Chloro-1'-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one | C19H18ClNO3

5'-Chloro-1'-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC19H18ClNO3
  • Average mass343.804 Da
  • Monoisotopic mass343.097534 Da
  • ChemSpider ID2260677

More details:

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

5'-Chlor-1'-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
5'-Chloro-1'-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
5'-Chloro-1'-(2-phényléthyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[1,3-dioxane-2,3'-[3H]indol]-2'(1'H)-one, 5'-chloro-1'-(2-phenylethyl)- [ACD/Index Name]
11-chloro-7-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indoline]-8-one
5'-chloro-1'-(2-phenylethyl)-1',2'-dihydrospiro[1,3-dioxane-2,3'-indole]-2'-one
5'-chloro-1'-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
5'-chloro-1'-phenethylspiro[[1,3]dioxane-2,3'-indolin]-2'-one
853751-71-0 [RN]

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

ZINC04539468 [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: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.6±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 802.55
ACD/KOC (pH 5.5): 4174.66
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 802.55
ACD/KOC (pH 7.4): 4174.66
Polar Surface Area: 39 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 253.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  2.619
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.232E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0133
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9297  (months      )
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5306
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  6.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1938 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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 = 2.376 (BCF = 237.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+008  hours   (5.26E+006 days)
    Half-Life from Model Lake : 1.377E+009  hours   (5.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000324        2.12         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.5             1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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