ChemSpider 2D Image | 5-Acetamido-2-cyanobenzotrifluoride | C10H7F3N2O

5-Acetamido-2-cyanobenzotrifluoride

  • Molecular FormulaC10H7F3N2O
  • Average mass228.171 Da
  • Monoisotopic mass228.051041 Da
  • ChemSpider ID2018398

More details:

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

5-Acetamido-2-cyanobenzotrifluoride
97760-99-1 [RN]
Acetamide, N-[4-cyano-3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[4-Cyan-3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-Cyano-3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-Cyano-3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
N1-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
[97760-99-1] [RN]
4-Acetamido-2-(trifluoromethyl)benzonitrile, 5-Acetamido-2-cyanobenzotrifluoride
4-Acetamido-2-(trifluoromethyl)benzonitrile; 5-Acetamido-2-cyanobenzotrifluoride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_004822 [DBID]
MFCD00052360 [DBID]
ZINC00074570 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 381.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.5±27.9 °C
Index of Refraction: 1.494
Molar Refractivity: 49.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.96
ACD/KOC (pH 5.5): 461.13
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.96
ACD/KOC (pH 7.4): 461.13
Polar Surface Area: 53 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 169.6±5.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-006  (Modified Grain method)
    Subcooled liquid VP: 9.43E-005 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):  241.8
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -7.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.8076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3088
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0977
 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):  0.0126 Pa (9.43E-005 mm Hg)
  Log Koa (Koawin est  ): 9.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00854 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4338 E-12 cm3/molecule-sec
      Half-Life =    24.658 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.7
      Log Koc:  2.217 

 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 = 0.963 (BCF = 9.189)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+006  hours   (7.114E+004 days)
    Half-Life from Model Lake : 1.863E+007  hours   (7.761E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.00347         592          1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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