ChemSpider 2D Image | 8-(Trifluoromethyl)-4-chromanamine | C10H10F3NO

8-(Trifluoromethyl)-4-chromanamine

  • Molecular FormulaC10H10F3NO
  • Average mass217.188 Da
  • Monoisotopic mass217.071442 Da
  • ChemSpider ID17365017

More details:

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

2H-1-Benzopyran-4-amine, 3,4-dihydro-8-(trifluoromethyl)- [ACD/Index Name]
8-(Trifluormethyl)-4-chromanamin [German] [ACD/IUPAC Name]
8-(Trifluoromethyl)-4-chromanamine [ACD/IUPAC Name]
8-(Trifluorométhyl)-4-chromanamine [French] [ACD/IUPAC Name]
8-(trifluoromethyl)chroman-4-amine
 
(5-Methoxy-1H-indazol-3-yl)methanol [ACD/IUPAC Name]
(R)-8-(trifluoromethyl)chroman-4-amine
(S)-8-(trifluoromethyl)chroman-4-amine
[890839-70-0] [RN]
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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: 235.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.2±3.0 kJ/mol
    Flash Point: 96.3±27.3 °C
    Index of Refraction: 1.489
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 26.70
    Polar Surface Area: 35 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 168.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0137  (Modified Grain method)
    Subcooled liquid VP: 0.0275 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):  1.005e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8371.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0698
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2220  (months      )
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3350
 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):  3.67 Pa (0.0275 mm Hg)
  Log Koa (Koawin est  ): 5.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-007 
       Octanol/air (Koa) model:  7.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-005 
       Mackay model           :  6.55E-005 
       Octanol/air (Koa) model:  5.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.4109 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.761 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 4.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.8
      Log Koc:  2.739 

 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 = 0.704 (BCF = 5.061)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.4  hours   (6.808 days)
    Half-Life from Model Lake :       1906  hours   (79.42 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0308          0.489        1000       
   Water     35.4            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 894 hr

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