ChemSpider 2D Image | 1-(Difluoromethyl)naphthalene | C11H8F2

1-(Difluoromethyl)naphthalene

  • Molecular FormulaC11H8F2
  • Average mass178.178 Da
  • Monoisotopic mass178.059402 Da
  • ChemSpider ID9312795

More details:

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

1-(Difluormethyl)naphthalin [German] [ACD/IUPAC Name]
1-(Difluorométhyl)naphtalène [French] [ACD/IUPAC Name]
1-(Difluoromethyl)naphthalene [ACD/IUPAC Name]
L66J BYFF [WLN]
Naphthalene, 1-(difluoromethyl)- [ACD/Index Name]
(2-ethylphenyl)methylamine
1-(DIFLUOROMETHYL)NAPHTHALENE|1-(DIFLUOROMETHYL)NAPHTHALENE
53731-26-3 [RN]
MFCD12546939 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 254.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.2±3.0 kJ/mol
    Flash Point: 88.8±11.0 °C
    Index of Refraction: 1.565
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 617.95
    ACD/KOC (pH 5.5): 3462.33
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 617.95
    ACD/KOC (pH 7.4): 3462.33
    Polar Surface Area: 0 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 151.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0408  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.96
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -1.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2646
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2012
 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):  5.24 Pa (0.0393 mm Hg)
  Log Koa (Koawin est  ): 4.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-007 
       Octanol/air (Koa) model:  8.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-005 
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  6.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2940 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9263
      Log Koc:  3.967 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.0023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.702  hours
    Half-Life from Model Lake :      130.5  hours   (5.437 days)

 Removal In Wastewater Treatment:
    Total removal:              53.19  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    10.44  percent
    Total to Air:               42.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.32            11.5         1000       
   Water     19              360          1000       
   Soil      77.8            720          1000       
   Sediment  0.877           3.24e+003    0          
     Persistence Time: 341 hr

    Click to predict properties on the Chemicalize site


    Advertisement