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Search term: DQLAMAHCMYJIBW-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine | C6H7F3N2

5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

  • Molecular FormulaC6H7F3N2
  • Average mass164.128 Da
  • Monoisotopic mass164.056137 Da
  • ChemSpider ID12556137

More details:

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

177545-13-0 [RN]
1H-1,4-Diazepine, 2,3-dihydro-5-(trifluoromethyl)- [ACD/Index Name]
5-(Trifluormethyl)-2,3-dihydro-1H-1,4-diazepin [German] [ACD/IUPAC Name]
5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine [ACD/IUPAC Name]
5-(Trifluorométhyl)-2,3-dihydro-1H-1,4-diazépine [French] [ACD/IUPAC Name]
[177545-13-0] [RN]
176445-80-0 [RN]
1H-1,4-DIAZEPINE,2,3-DIHYDRO-5-(TRIFLUOROMETHYL)-
5-(trifluoromethyl)-1,2-dihydro-3H-1,4-diazepine
7-(Trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 124.3±40.0 °C at 760 mmHg
Vapour Pressure: 12.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 29.0±27.3 °C
Index of Refraction: 1.459
Molar Refractivity: 33.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 24 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 124.0±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  565.8
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4285.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3028
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6263
 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):  140 Pa (1.05 mm Hg)
  Log Koa (Koawin est  ): 5.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  1.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-007 
       Mackay model           :  1.71E-006 
       Octanol/air (Koa) model:  9.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6729 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1229
      Log Koc:  3.090 

 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 = 1.161 (BCF = 14.48)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.27  hours   (2.303 days)
    Half-Life from Model Lake :      710.4  hours   (29.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.77  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           5.43         1000       
   Water     23.7            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 867 hr

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