ChemSpider 2D Image | 3337 | C16H16FNO

3337

  • Molecular FormulaC16H16FNO
  • Average mass257.303 Da
  • Monoisotopic mass257.121582 Da
  • ChemSpider ID33935
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,3R)-7-Fluor-N-methyl-1-phenyl-3,4-dihydro-1H-isochromen-3-amin [German] [ACD/IUPAC Name]
(1R,3R)-7-Fluoro-N-methyl-1-phenyl-3,4-dihydro-1H-isochromen-3-amine [ACD/IUPAC Name]
(1R,3R)-7-Fluoro-N-méthyl-1-phényl-3,4-dihydro-1H-isochromén-3-amine [French] [ACD/IUPAC Name]
1H-2-Benzopyran-3-amine, 7-fluoro-3,4-dihydro-N-methyl-1-phenyl-, (1R,3R)- [ACD/Index Name]
3337
34887-52-0 [RN]
C0P8MP2SR5
cis-7-Fluoro-1-phenyl-3-isochromanmethylamine
UNII:C0P8MP2SR5
(1R,3R)-7-fluoro-N-methyl-1-phenyl-3-isochromanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.7±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 37.29
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 125.92
ACD/KOC (pH 7.4): 987.38
Polar Surface Area: 21 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 216.5±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  198.1
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  790.74 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 :   4.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -4.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5596
   Biowin2 (Non-Linear Model)     :   0.2377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1495
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 8.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  5.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.00399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.5454 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.656 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.717750 E-17 cm3/molecule-sec
      Half-Life =     0.148 Days (at 7E11 mol/cm3)
      Half-Life =      3.564 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6690
      Log Koc:  3.825 

 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 = 2.045 (BCF = 110.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2161  hours   (90.03 days)
    Half-Life from Model Lake : 2.371E+004  hours   (987.7 days)

 Removal In Wastewater Treatment:
    Total removal:              14.49  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0291          0.646        1000       
   Water     18              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.5             8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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