InChI=1/C17H16O2/c18-17(15-7-4-8-15)19-16-11-9-14(10-12-16)13-5-2-1-3-6-13/h1-3,5-6,9-12,15H,4,7-8H2

Inherent Properties, Identifiers and References

ChemSpider ID:	742099
Empirical Formula:	C₁₇H₁₆O₂
Molecular Weight:	252.3077
Nominal Mass:	252 Da
Average Mass:	252.3077 Da
Monoisotopic Mass:	252.11503 Da

Systematic Name:

biphenyl-4-yl cyclobutanecarboxylate

SMILES:

O=C(Oc2ccc(c1ccccc1)cc2)C3CCC3 Copy

InChI:

InChI=1/C17H16O2/c18-17(15-7-4-8-15)19-16-11-9-14(10-12-16)13-5-2-1-3-6-13/h1-3,5-6,9-12,15H,4,7-8H2 Copy

InChIKey:

ZQNORTRYBZAUBN-UHFFFAOYAU

Std. InChI:

InChI=1S/C17H16O2/c18-17(15-7-4-8-15)19-16-11-9-14(10-12-16)13-5-2-1-3-6-13/h1-3,5-6,9-12,15H,4,7-8H2 Copy

Std. InChIKey:

ZQNORTRYBZAUBN-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	4.50	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.588	Molar Refractivity:	73.86 cm³
Molar Volume:	219.3 cm³	Polarizability:	29.28 10^-24cm³
Surface Tension:	45.5 dyne/cm	Density:	1.15 g/cm³
Flash Point:	129.1 °C	Enthalpy of Vaporization:	63.82 kJ/mol
Boiling Point:	388.9 °C at 760 mmHg	Vapour Pressure:	2.96E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-006  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  2.497
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -3.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.3428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0467
 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):  0.00527 Pa (3.95E-005 mm Hg)
  Log Koa (Koawin est  ): 8.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00057 
       Octanol/air (Koa) model:  5.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.00407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3171 E-12 cm3/molecule-sec
      Half-Life =     1.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.878E+004
      Log Koc:  4.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.191E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.737  days   
  Kb Half-Life at pH 7:      67.372  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.874 (BCF = 747.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      182.9  hours   (7.621 days)
    Half-Life from Model Lake :       2129  hours   (88.69 days)

 Removal In Wastewater Treatment:
    Total removal:              63.20  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.53  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            35.1         1000       
   Water     20.5            360          1000       
   Soil      66.8            720          1000       
   Sediment  10.7            3.24e+003    0          
     Persistence Time: 536 hr

SimBioSys LASSO