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Search term: 50528-86-4 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-5-(trifluoromethyl)phenyl isocyanate | C8H3ClF3NO

2-Chloro-5-(trifluoromethyl)phenyl isocyanate

  • Molecular FormulaC8H3ClF3NO
  • Average mass221.564 Da
  • Monoisotopic mass220.985519 Da
  • ChemSpider ID2015066

More details:

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

1-Chlor-2-isocyanato-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Chloro-2-isocyanato-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
2-Chloro-5-(trifluoromethyl)phenyl isocyanate
50528-86-4 [RN]
Benzene, 1-chloro-2-isocyanato-4-(trifluoromethyl)- [ACD/Index Name]
[50528-86-4] [RN]
2-Chloro-1-isocyanato-5-trifluoromethyl-benzene
2-chloro-5-(trifluoromethyl)benzenisocyanate
2-Chloro-5-(Trifluoromethyl)Phenylisocyanate
More...

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

MFCD00037029 [DBID]
374865_ALDRICH [DBID]
ZINC02384709 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 195.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 45.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 992.22
ACD/KOC (pH 5.5): 4859.29
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 992.22
ACD/KOC (pH 7.4): 4859.29
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 32.6±7.0 dyne/cm
Molar Volume: 158.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.408  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.735
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -1.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0608
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9900  (months      )
   Biowin4 (Primary Survey Model) :   3.0883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  49.6 Pa (0.372 mm Hg)
  Log Koa (Koawin est  ): 5.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-008 
       Octanol/air (Koa) model:  6.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-006 
       Mackay model           :  4.84E-006 
       Octanol/air (Koa) model:  5.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3024 E-12 cm3/molecule-sec
      Half-Life =    35.366 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+004
      Log Koc:  4.052 

 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 = 2.534 (BCF = 342.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.0015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        2.1  hours
    Half-Life from Model Lake :      147.7  hours   (6.155 days)

 Removal In Wastewater Treatment:
    Total removal:              58.69  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    34.34  percent
    Total to Air:               24.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.85            849          1000       
   Water     6.75            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  3.29            1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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