ChemSpider 2D Image | 1,3,3-Trimethyl-2,3-dihydro-1H-indol-5-yl [(1R)-1-phenylethyl]carbamate | C20H24N2O2

1,3,3-Trimethyl-2,3-dihydro-1H-indol-5-yl [(1R)-1-phenylethyl]carbamate

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID4589203

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(1R)-1-Phényléthyl]carbamate de 1,3,3-triméthyl-2,3-dihydro-1H-indol-5-yle [French] [ACD/IUPAC Name]
1,3,3-Trimethyl-2,3-dihydro-1H-indol-5-yl [(1R)-1-phenylethyl]carbamate [ACD/IUPAC Name]
1,3,3-Trimethyl-2,3-dihydro-1H-indol-5-yl-[(1R)-1-phenylethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-1-phenylethyl]-, 2,3-dihydro-1,3,3-trimethyl-1H-indol-5-yl ester [ACD/Index Name]
(R)-1,3,3-Trimethylindolin-5-yl (1-phenylethyl)carbamate
149312-52-7 [RN]
5-(1,3,3-Trimethylindolinyl)-N-(1-phenylethyl)carbamate
Carabamic acid, (1-phenylethyl)-, 2,3-dihydro-1,3,3-trimethyl-1H-indol-5-yl ester, (R)-
Tmi-N-pec

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

Density: 1.1±0.1 g/cm3
Boiling Point: 460.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.0±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 615.64
ACD/KOC (pH 5.5): 2812.16
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1250.88
ACD/KOC (pH 7.4): 5713.89
Polar Surface Area: 42 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 292.4±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  30.53
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -8.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4115
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9906  (months      )
   Biowin4 (Primary Survey Model) :   3.1367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2424
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4578
 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):  0.000656 Pa (4.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.4404 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.363 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.465E+004
      Log Koc:  4.928 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.835E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.997  days   
  Kb Half-Life at pH 7:       7.748  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.427 (BCF = 267.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+007  hours   (7.042E+005 days)
    Half-Life from Model Lake : 1.844E+008  hours   (7.682E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000344        0.883        1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.94            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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