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3-chloro-1-fluoro-naphthalen-2-amine

ChemSpider ID: 19917688
Molecular Formula: C₁₀H₇ClFN
Average mass: 195.621002 Da
Monoisotopic mass: 195.024994 Da
Systematic name

3-chloro-1-fluoro-naphthalen-2-amine
SMILES and InChIs

SMILES:

Fc1c2ccccc2cc(Cl)c1N Copied

Std. InChI:

InChI=1S/C10H7ClFN/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-5H,13H2 Copied

Std. InChIKey:

MOCQSMOVSGSLHC-UHFFFAOYSA-N Copied
Cite this record
CSID:19917688, http://www.chemspider.com/Chemical-Structure.19917688.html (accessed 22:08, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.552	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.55	ACD/LogD (pH 7.4):	3.55
ACD/BCF (pH 5.5):	294.77	ACD/BCF (pH 7.4):	294.77
ACD/KOC (pH 5.5):	2038.24	ACD/KOC (pH 7.4):	2038.25
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	26.02 Å²
Index of Refraction:	1.672	Molar Refractivity:	53.22 cm³
Molar Volume:	141.99 cm³	Polarizability:	21.098 10^-24cm³
Surface Tension:	51.2630004882813 dyne/cm	Density:	1.378 g/cm³
Flash Point:	138.895 °C	Enthalpy of Vaporization:	54.654 kJ/mol
Boiling Point:	306.05 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000215  (Modified Grain method)
    Subcooled liquid VP: 0.000969 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):  104.4
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.301E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5717
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0184  (months      )
   Biowin4 (Primary Survey Model) :   3.3052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3212
 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):  0.129 Pa (0.000969 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000838 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5360 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 1.685 (BCF = 48.37)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2264  hours   (94.32 days)
    Half-Life from Model Lake : 2.481E+004  hours   (1034 days)

 Removal In Wastewater Treatment:
    Total removal:               6.65  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.12            4.24         1000       
   Water     15.6            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.495           1.3e+004     0          
     Persistence Time: 1.56e+003 hr