ChemSpider 2D Image | 387264 | C10H13N

387264

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID15808

More details:






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

1-AMINO-5,6,7,8-TETRAHYDRONAPHTHALENE
1-Naphthalenamine, 5,6,7,8-tetrahydro- [ACD/Index Name]
218-713-2 [EINECS]
2217-41-6 [RN]
387264
5,6,7,8-Tétrahydro-1-naphtalénamine [French] [ACD/IUPAC Name]
5,6,7,8-Tetrahydro-1-naphthalenamine [ACD/IUPAC Name]
5,6,7,8-Tetrahydro-1-naphthalinamin [German] [ACD/IUPAC Name]
5,6,7,8-Tetrahydro-1-naphthylamine
5,6,7,8-tetrahydronaphthalen-1-amine
More...

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

MFCD00001736 [DBID]
A80009_ALDRICH [DBID]
BRN 0387264 [DBID]
CCRIS 4693 [DBID]
NSC 53503 [DBID]
NSC37056 [DBID]
NSC53503 [DBID]
ZERO/005904 [DBID]
ZINC03860197 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 283.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 136.4±19.6 °C
Index of Refraction: 1.598
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 67.66
ACD/KOC (pH 5.5): 689.33
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.28
ACD/KOC (pH 7.4): 766.91
Polar Surface Area: 26 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 138.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0222  (Modified Grain method)
    Subcooled liquid VP: 0.0352 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):  7145
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7444.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.019E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8313
   Biowin2 (Non-Linear Model)     :   0.8837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.2734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 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):  4.69 Pa (0.0352 mm Hg)
  Log Koa (Koawin est  ): 5.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-007 
       Octanol/air (Koa) model:  7.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-005 
       Mackay model           :  5.11E-005 
       Octanol/air (Koa) model:  5.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4202 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 3.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1384
      Log Koc:  3.141 

 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 = 1.145 (BCF = 13.96)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.41  hours   (1.517 days)
    Half-Life from Model Lake :      498.9  hours   (20.79 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0633          0.502        1000       
   Water     27.6            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 420 hr




                    

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