InChI=1/C17H16Cl3N/c18-5-7-21(8-6-19)15-2-4-17-13(11-15)9-12-10-14(20)1-3-16(12)17/h1-4,10-11H,5-9H2

Inherent Properties, Identifiers and References

ChemSpider ID:	218385
Empirical Formula:	C₁₇H₁₆Cl₃N
Molecular Weight:	340.6746
Nominal Mass:	339 Da
Average Mass:	340.6746 Da
Monoisotopic Mass:	339.034833 Da

Systematic Name:

7-chloro-N,N-bis(2-chloroethyl)-9H-fluoren-2-amine

SMILES:

ClCCN(c1ccc2c(c1)Cc3c2ccc(Cl)c3)CCCl Copy

InChI:

InChI=1/C17H16Cl3N/c18-5-7-21(8-6-19)15-2-4-17-13(11-15)9-12-10-14(20)1-3-16(12)17/h1-4,10-11H,5-9H2 Copy

InChIKey:

IDTBIDUQZGBHEE-UHFFFAOYAO

Std. InChI:

InChI=1S/C17H16Cl3N/c18-5-7-21(8-6-19)15-2-4-17-13(11-15)9-12-10-14(20)1-3-16(12)17/h1-4,10-11H,5-9H2 Copy

Std. InChIKey:

IDTBIDUQZGBHEE-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.44	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.643	Molar Refractivity:	91.96 cm³
Molar Volume:	254 cm³	Polarizability:	36.45 10^-24cm³
Surface Tension:	51.6 dyne/cm	Density:	1.34 g/cm³
Flash Point:	256.4 °C	Enthalpy of Vaporization:	76.89 kJ/mol
Boiling Point:	500.3 °C at 760 mmHg	Vapour Pressure:	3.83E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-006 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):  0.03168
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -3.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1006
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5971  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6979  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1978
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8074
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.0277 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.368 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.765830 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.998 Hrs
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.564E+004
      Log Koc:  4.817 

 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 = 4.121 (BCF = 1.323e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      342.8  hours   (14.28 days)
    Half-Life from Model Lake :       3894  hours   (162.3 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00291         0.578        1000       
   Water     1.25            4.32e+003    1000       
   Soil      44.1            8.64e+003    1000       
   Sediment  54.6            3.89e+004    0          
     Persistence Time: 9.46e+003 hr

SimBioSys LASSO