InChI=1/C14H14O/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	63225
Empirical Formula:	C₁₄H₁₄O
Molecular Weight:	198.2604
Nominal Mass:	198 Da
Average Mass:	198.2604 Da
Monoisotopic Mass:	198.104465 Da

Systematic Name:

1-(benzyloxy)-3-methylbenzene

SMILES:

O(c1cc(ccc1)C)Cc2ccccc2 Copy

InChI:

InChI=1/C14H14O/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3 Copy

InChIKey:

FRQUHSBKTAMSDF-UHFFFAOYAW

Std. InChI:

InChI=1S/C14H14O/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3 Copy

Std. InChIKey:

FRQUHSBKTAMSDF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.25	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.25	ACD/LogD (pH 7.4):	4.25
ACD/BCF (pH 5.5):	998.43	ACD/BCF (pH 7.4):	998.43
ACD/KOC (pH 5.5):	4881.02	ACD/KOC (pH 7.4):	4881.02
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.567	Molar Refractivity:	62.24 cm³
Molar Volume:	190.4 cm³	Polarizability:	24.67 10^-24cm³
Surface Tension:	38.3 dyne/cm	Density:	1.041 g/cm³
Flash Point:	121.4 °C	Enthalpy of Vaporization:	52.94 kJ/mol
Boiling Point:	310.5 °C at 760 mmHg	Vapour Pressure:	0.00109 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000848  (Modified Grain method)
    Subcooled liquid VP: 0.00188 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):  8.972
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-005  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -2.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3773
   Biowin6 (MITI Non-Linear Model):   0.3517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0057
 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):  0.251 Pa (0.00188 mm Hg)
  Log Koa (Koawin est  ): 7.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  4.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000432 
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  0.000361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8169 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7673
      Log Koc:  3.885 

 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 = 2.633 (BCF = 429.9)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.18  hours
    Half-Life from Model Lake :      283.6  hours   (11.82 days)

 Removal In Wastewater Treatment:
    Total removal:              48.03  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.00  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.196           3.84         1000       
   Water     13.4            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  6.82            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

SimBioSys LASSO

RSC Databases