ChemSpider 2D Image | 1-Isopropylamino-3-(1-naphthylamino)-2-propanol | C16H22N2O

1-Isopropylamino-3-(1-naphthylamino)-2-propanol

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID78350

More details:

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

1-(Isopropylamino)-3-(1-naphthylamino)-2-propanol [ACD/IUPAC Name]
1-(Isopropylamino)-3-(1-naphthylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(Isopropylamino)-3-(1-naphtylamino)-2-propanol [French] [ACD/IUPAC Name]
1-Isopropylamino-3-(1-naphthylamino)-2-propanol
2-Propanol, 1-(isopropylamino)-3-(1-naphthylamino)-
2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenylamino)- [ACD/Index Name]
19343-23-8 [RN]
1-ISOPROPYLAMINO-3-(NAPHTHALEN-1-YLAMINO)-2-PROPANOL
BDGJ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 463.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 156.1±16.5 °C
Index of Refraction: 1.622
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 11.81
Polar Surface Area: 44 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 232.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.41E-007 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):  3177
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.4160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0361
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2386
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 14.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  80.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.1572 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.592 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4023
      Log Koc:  3.605 

 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 = 0.303 (BCF = 2.009)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.963E+010  hours   (3.735E+009 days)
    Half-Life from Model Lake : 9.778E+011  hours   (4.074E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       4.73e-007       0.82         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement