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Search term: 42601-04-7 (Found by approved synonym)
ChemSpider 2D Image | 3,4-Difluorophenyl isocyanate | C7H3F2NO

3,4-Difluorophenyl isocyanate

  • Molecular FormulaC7H3F2NO
  • Average mass155.102 Da
  • Monoisotopic mass155.018265 Da
  • ChemSpider ID2016452

More details:

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

1,2-Difluor-4-isocyanatobenzol [German] [ACD/IUPAC Name]
1,2-Difluoro-4-isocyanatobenzene [ACD/IUPAC Name]
1,2-Difluoro-4-isocyanatobenzène [French] [ACD/IUPAC Name]
3,4-Difluorophenyl isocyanate
42601-04-7 [RN]
Benzene, 1,2-difluoro-4-isocyanato- [ACD/Index Name]
[42601-04-7] [RN]
1,2-Difluoro-4-isocyanato-benzene
3,4-DIFLUORO PHENYL ISOCYANATE
3,4-difluorobenzenisocyanate
More...

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

MFCD00065711 [DBID]
478415_ALDRICH [DBID]
ZINC02539239 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 186.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 58.9±14.2 °C
Index of Refraction: 1.489
Molar Refractivity: 35.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.65
ACD/KOC (pH 5.5): 747.97
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.65
ACD/KOC (pH 7.4): 747.97
Polar Surface Area: 29 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 31.9±7.0 dyne/cm
Molar Volume: 124.4±7.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  199.9
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1253.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -1.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.6509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  545 Pa (4.09 mm Hg)
  Log Koa (Koawin est  ): 4.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-009 
       Octanol/air (Koa) model:  1.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-007 
       Mackay model           :  4.4E-007 
       Octanol/air (Koa) model:  1.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9044 E-12 cm3/molecule-sec
      Half-Life =    11.827 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 1.605 (BCF = 40.29)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000317 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.571  hours
    Half-Life from Model Lake :      143.4  hours   (5.974 days)

 Removal In Wastewater Treatment:
    Total removal:              17.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:               12.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.86            284          1000       
   Water     12.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.305           1.3e+004     0          
     Persistence Time: 1.01e+003 hr

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