InChI=1/C23H29NO5/c1-2-3-4-5-6-7-8-9-18-28-21-14-10-19(11-15-21)23(25)29-22-16-12-20(13-17-22)24(26)27/h10-17H,2-9,18H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	127044
Empirical Formula:	C₂₃H₂₉NO₅
Molecular Weight:	399.4801
Nominal Mass:	399 Da
Average Mass:	399.4801 Da
Monoisotopic Mass:	399.204573 Da

Systematic Name:

4-nitrophenyl 4-(decyloxy)benzoate

SMILES:

[O-][N+](=O)c2ccc(OC(=O)c1ccc(OCCCCCCCCCC)cc1)cc2 Copy

InChI:

InChI=1/C23H29NO5/c1-2-3-4-5-6-7-8-9-18-28-21-14-10-19(11-15-21)23(25)29-22-16-12-20(13-17-22)24(26)27/h10-17H,2-9,18H2,1H3 Copy

InChIKey:

SYQHCBATGVPGPV-UHFFFAOYAY

Std. InChI:

InChI=1S/C23H29NO5/c1-2-3-4-5-6-7-8-9-18-28-21-14-10-19(11-15-21)23(25)29-22-16-12-20(13-17-22)24(26)27/h10-17H,2-9,18H2,1H3 Copy

Std. InChIKey:

SYQHCBATGVPGPV-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	8.72	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.72	ACD/LogD (pH 7.4):	8.72
ACD/BCF (pH 5.5):	1000000	ACD/BCF (pH 7.4):	1000000
ACD/KOC (pH 5.5):	1317927.88	ACD/KOC (pH 7.4):	1317927.88
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	14	Polar Surface Area:	81.35 Å²
Index of Refraction:	1.544	Molar Refractivity:	112.81 cm³
Molar Volume:	357.2 cm³	Polarizability:	44.72 10^-24cm³
Surface Tension:	43 dyne/cm	Density:	1.118 g/cm³
Flash Point:	195.1 °C	Enthalpy of Vaporization:	81.67 kJ/mol
Boiling Point:	539.3 °C at 760 mmHg	Vapour Pressure:	1.06E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.32E-008 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):  0.0006469
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.925E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -5.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3859
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0451
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  3.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6773 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.428E+005
      Log Koc:  5.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.442E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.779  days   
  Kb Half-Life at pH 7:     107.791  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.812 (BCF = 648.8)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.048E+004  hours   (1270 days)
    Half-Life from Model Lake : 3.326E+005  hours   (1.386E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0676          6.31         1000       
   Water     1.93            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

SimBioSys LASSO