ChemSpider 2D Image | 1-(1-Naphthyloxy)-3-(bis(2-chloroethyl)amino)-2-propanol | C17H21Cl2NO2

1-(1-Naphthyloxy)-3-(bis(2-chloroethyl)amino)-2-propanol

  • Molecular FormulaC17H21Cl2NO2
  • Average mass342.260 Da
  • Monoisotopic mass341.094940 Da
  • ChemSpider ID137234

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

1-(1-Naphthyloxy)-3-(bis(2-chloroethyl)amino)-2-propanol
1-(1-Naphthyloxy)-3-[bis(2-chloroethyl)amino]-2-propanol
1-[Bis(2-chlorethyl)amino]-3-(1-naphthyloxy)-2-propanol [German] [ACD/IUPAC Name]
1-[Bis(2-chloroethyl)amino]-3-(1-naphthyloxy)-2-propanol [ACD/IUPAC Name]
1-[Bis(2-chloroéthyl)amino]-3-(1-naphtyloxy)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-(bis(2-chloroethyl)amino)-3-(1-naphthalenyloxy)-
2-Propanol, 1-[bis(2-chloroethyl)amino]-3-(1-naphthalenyloxy)- [ACD/Index Name]
1-(Bis(2-chloroethyl)amino)-3-(naphthalen-1-yloxy)propan-2-ol
1-[BIS(2-CHLOROETHYL)AMINO]-3-(NAPHTHALEN-1-YLOXY)PROPAN-2-OL
73631-12-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC291316 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.3±27.3 °C
Index of Refraction: 1.597
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 144.91
ACD/KOC (pH 5.5): 1083.09
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.68
ACD/KOC (pH 7.4): 1664.26
Polar Surface Area: 33 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 274.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.8E-009 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):  89.44
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-013  atm-m3/mole
   Group Method:   2.62E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -11.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4472
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9435  (months      )
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2710
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6352
 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):  5.07E-007 Pa (3.8E-009 mm Hg)
  Log Koa (Koawin est  ): 14.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92 
       Octanol/air (Koa) model:  67.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2316 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6301
      Log Koc:  3.799 

 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 = 1.260 (BCF = 18.21)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.134E+011  hours   (1.723E+010 days)
    Half-Life from Model Lake :  4.51E+012  hours   (1.879E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.58e-006       1.09         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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