ChemSpider 2D Image | 6-Chloro-2-aminotetralin | C10H12ClN

6-Chloro-2-aminotetralin

  • Molecular FormulaC10H12ClN
  • Average mass181.662 Da
  • Monoisotopic mass181.065826 Da
  • ChemSpider ID11269876

More details:






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

6-Chloro-2-aminotetralin
2-Naphthalenamine, 6-chloro-1,2,3,4-tetrahydro- [ACD/Index Name]
6-CAT [Wiki]
6-Chlor-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
6-Chloro-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
6-Chloro-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
6-Chloro-1,2,3,4-tetrahydronaphthalen-2-amine
1213157-52-8 [RN]
1213173-42-2 [RN]
2-Amino-6-chloro-1,2,3,4-tetrahydronaphthalene
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14081]
    • Safety:

      20/21/22 Novochemy [NC-14081]
      20/21/36/37/39 Novochemy [NC-14081]
      GHS07; GHS09 Novochemy [NC-14081]
      H332; H403 Novochemy [NC-14081]
      P301+P310; P337+P313 Novochemy [NC-14081]
      R52/53 Novochemy [NC-14081]
      Warning Novochemy [NC-14081]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 284.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.7±27.3 °C
Index of Refraction: 1.575
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.19
Polar Surface Area: 26 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 155.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0032  (Modified Grain method)
    Subcooled liquid VP: 0.00789 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):  2088
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.663E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -4.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7418
   Biowin2 (Non-Linear Model)     :   0.6632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1566
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0007
 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):  1.05 Pa (0.00789 mm Hg)
  Log Koa (Koawin est  ): 7.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.000835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1588 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3621
      Log Koc:  3.559 

 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 = 1.483 (BCF = 30.39)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2030  hours   (84.58 days)
    Half-Life from Model Lake : 2.226E+004  hours   (927.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.36  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       0.197           4.57         1000       
   Water     20.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.317           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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