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Search term: MF = 'C_{13}H_{17}NO'

ChemSpider 2D Image | 7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline | C13H17NO

7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID558621

More details:






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

7-Methoxy-2,2,4-trimethyl-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
7-Méthoxy-2,2,4-triméthyl-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline [ACD/IUPAC Name]
7-Methoxy-2,2,4-trimethyl-1,2-dihydro-quinoline
Quinoline, 1,2-dihydro-7-methoxy-2,2,4-trimethyl- [ACD/Index Name]
Quinoline, 7-methoxy-2,2,4-trimethyl-1,2-dihydro-
[1810-74-8]
1810-74-8 [RN]
'1810-74-8
2,2,4-trimethyl-7-methoxy-1,2-dihydroquinoline
More...

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

BAS 00126910 [DBID]
CCRIS 4693 [DBID]
ZERO/005069 [DBID]
ZINC03893996 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 306.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 125.3±17.3 °C
Index of Refraction: 1.515
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.71
ACD/KOC (pH 5.5): 1329.96
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.16
ACD/KOC (pH 7.4): 1358.00
Polar Surface Area: 21 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 206.0±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000496  (Modified Grain method)
    Subcooled liquid VP: 0.00226 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):  5560
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15430 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -3.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2733
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1905
 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):  0.301 Pa (0.00226 mm Hg)
  Log Koa (Koawin est  ): 6.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-006 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000359 
       Mackay model           :  0.000796 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.7731 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.144 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.9
      Log Koc:  2.624 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      214.4  hours   (8.934 days)
    Half-Life from Model Lake :       2459  hours   (102.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0367          0.591        1000       
   Water     27.4            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 835 hr




                    

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