ChemSpider 2D Image | (8R)-8-(Chloromethyl)-1-methyl-7,8-dihydro-6H-furo[3,2-e]indol-4-ol | C12H12ClNO2

(8R)-8-(Chloromethyl)-1-methyl-7,8-dihydro-6H-furo[3,2-e]indol-4-ol

  • Molecular FormulaC12H12ClNO2
  • Average mass237.682 Da
  • Monoisotopic mass237.055649 Da
  • ChemSpider ID138851
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(8R)-8-(Chlormethyl)-1-methyl-7,8-dihydro-6H-furo[3,2-e]indol-4-ol [German] [ACD/IUPAC Name]
(8R)-8-(Chloromethyl)-1-methyl-7,8-dihydro-6H-furo[3,2-e]indol-4-ol [ACD/IUPAC Name]
(8R)-8-(Chlorométhyl)-1-méthyl-7,8-dihydro-6H-furo[3,2-e]indol-4-ol [French] [ACD/IUPAC Name]
6H-Furo[3,2-e]indol-4-ol, 8-(chloromethyl)-7,8-dihydro-1-methyl-, (8R)- [ACD/Index Name]
(8R)-8-(CHLOROMETHYL)-1-METHYL-6H,7H,8H-FURO[3,2-E]INDOL-4-OL
1,2-Dihydro-1-(chloromethyl)-5-hydroxy-8-methyl-3H-furano(3,2-e)indole
1,2-DIHYDRO-1-(CHLOROMETHYL)-5-HYDROXY-8-METHYL-3H-FURANO[3,2-E]INDOLE
158999-13-4 [RN]
6H-Furo-(3,2-e)indol-4-ol, 8-(chloromethyl)-7,8-dihydro-1-methyl-, (R)-
6H-Furo[3,2-e]indol-4-ol,8-(chloromethyl)-7,8-dihydro-1-methyl-, (R)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 414.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 204.2±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 45 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 178.6±3.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    Subcooled liquid VP: 5.25E-006 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):  77.06
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5144
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0299
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1137
 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):  0.0007 Pa (5.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1001 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.017E+004
      Log Koc:  4.604 

 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 = 1.604 (BCF = 40.14)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.516E+007  hours   (3.548E+006 days)
    Half-Life from Model Lake :  9.29E+008  hours   (3.871E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       9.66e-005       1.23         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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