Found 1 result

Search term: C19H21N (Found by synonym)

ChemSpider 2D Image | MFCD00182066 | C19H21N

MFCD00182066

  • Molecular FormulaC19H21N
  • Average mass263.377 Da
  • Monoisotopic mass263.167389 Da
  • ChemSpider ID1155276

More details:






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

105825-15-8 [RN]
1-Benzyl-2,2,4-trimethyl-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
1-Benzyl-2,2,4-triméthyl-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
1-Benzyl-2,2,4-trimethyl-1,2-dihydroquinoline [ACD/IUPAC Name]
1-Benzyl-2,2,4-trimethyl-1,2-dihydro-quinoline
MFCD00182066
Quinoline, 1,2-dihydro-2,2,4-trimethyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2,2,4-trimethylquinoline
2,2,4-trimethyl-1-benzyl-1,2-dihydroquinoline
C19H21N

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

BAS 00068989 [DBID]
TimTec1_000303 [DBID]
ZINC01234505 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 390.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 170.1±24.5 °C
Index of Refraction: 1.578
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4445.44
ACD/KOC (pH 5.5): 13954.32
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4741.46
ACD/KOC (pH 7.4): 14883.52
Polar Surface Area: 3 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 255.3±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-006  (Modified Grain method)
    Subcooled liquid VP: 6.52E-005 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):  0.6441
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -3.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1722  (months      )
   Biowin4 (Primary Survey Model) :   3.0312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0630
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5333
 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):  0.00869 Pa (6.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6862 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.903E+004
      Log Koc:  4.690 

 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 = 3.349 (BCF = 2231)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        188  hours   (7.832 days)
    Half-Life from Model Lake :       2187  hours   (91.11 days)

 Removal In Wastewater Treatment:
    Total removal:              84.41  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.65  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0137          0.701        1000       
   Water     7.01            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  37.2            1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement