ChemSpider 2D Image | MFCD00087405 | C28H41NO3

MFCD00087405

  • Molecular FormulaC28H41NO3
  • Average mass439.630 Da
  • Monoisotopic mass439.308655 Da
  • ChemSpider ID3570492

More details:

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

1,1'-Biphenyl, 4-(hexadecyloxy)-3-nitro- [ACD/Index Name]
4-(Hexadecyloxy)-3-nitrobiphenyl [ACD/IUPAC Name]
4-(Hexadecyloxy)-3-nitrobiphenyl [German] [ACD/IUPAC Name]
4-(Hexadécyloxy)-3-nitrobiphényle [French] [ACD/IUPAC Name]
4-HEXADECYLOXY-3-NITROBIPHENYL
hexadecyl 3-nitro[1,1'-biphenyl]-4-yl ether
MFCD00087405

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 558.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 180.1±30.2 °C
Index of Refraction: 1.522
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 11.16
ACD/LogD (pH 5.5): 10.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 55 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 438.2±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) =  11.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-009 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):  2.727e-007
       log Kow used: 11.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3964e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-006  atm-m3/mole
   Group Method:   4.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.861E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.02  (KowWin est)
  Log Kaw used:  -3.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.5370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2192
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2473
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  92.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7171 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.092E+007
      Log Koc:  7.707 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.655  hours
    Half-Life from Model Lake :      226.6  hours   (9.442 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0765          7.61         1000       
   Water     1.81            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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