InChI=1/C8H10ClN/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	276629
Empirical Formula:	C₈H₁₀ClN
Molecular Weight:	155.6247
Nominal Mass:	155 Da
Average Mass:	155.6247 Da
Monoisotopic Mass:	155.050177 Da

Systematic Name:

N-chloro-1-phenylethanamine

SMILES:

ClNC(c1ccccc1)C Copy

InChI:

InChI=1/C8H10ClN/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,1H3 Copy

InChIKey:

LPTMSYYPRXIMMJ-UHFFFAOYAU

Std. InChI:

InChI=1S/C8H10ClN/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,1H3 Copy

Std. InChIKey:

LPTMSYYPRXIMMJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.79	# of Rule of 5 Violations:	0
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:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	3.24 Å²
Index of Refraction:	1.53	Molar Refractivity:	44.24 cm³
Molar Volume:	143.1 cm³	Polarizability:	17.54 10^-24cm³
Surface Tension:	35.2 dyne/cm	Density:	1.086 g/cm³
Flash Point:	85.2 °C	Enthalpy of Vaporization:	45.37 kJ/mol
Boiling Point:	217.3 °C at 760 mmHg	Vapour Pressure:	0.134 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.266  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4516
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32207 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -3.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8773  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2809
   Biowin6 (MITI Non-Linear Model):   0.2526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5306
 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):  32.5 Pa (0.244 mm Hg)
  Log Koa (Koawin est  ): 4.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-008 
       Octanol/air (Koa) model:  9.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-006 
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  7.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8352 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.382 (BCF = 2.412)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.09  hours   (2.004 days)
    Half-Life from Model Lake :      629.3  hours   (26.22 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            11.2         1000       
   Water     39.7            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 352 hr

SimBioSys LASSO