ChemSpider 2D Image | 2-(Chloromethyl)-2-[(2-naphthyloxy)methyl]-1,3-propanediol | C15H17ClO3

2-(Chloromethyl)-2-[(2-naphthyloxy)methyl]-1,3-propanediol

  • Molecular FormulaC15H17ClO3
  • Average mass280.747 Da
  • Monoisotopic mass280.086609 Da
  • ChemSpider ID107480

More details:

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

1,3-Propanediol, 2-(chloromethyl)-2-[(2-naphthalenyloxy)methyl]- [ACD/Index Name]
2-(Chlormethyl)-2-[(2-naphthyloxy)methyl]-1,3-propandiol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-2-[(2-naphthyloxy)methyl]-1,3-propanediol [ACD/IUPAC Name]
2-(Chlorométhyl)-2-[(2-naphtyloxy)méthyl]-1,3-propanediol [French] [ACD/IUPAC Name]
2-(chloromethyl)-2-[(naphthalen-2-yloxy)methyl]propane-1,3-diol
9007-20-9 [RN]
1,3-Propanediol, 2-(chloromethyl)-2-((2-naphthalenyloxy)methyl)-
1,3-Propanediol, 2-(chloromethyl)-2-((2-naphthyloxy)methyl)-
2-(Chloromethyl)-2-((2-naphthyloxy)methyl)-1,3-propanediol
2-(chloromethyl)-2-(naphthalen-2-yloxymethyl)propane-1,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2530090 [DBID]
HC 1532 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 257.4±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 176.05
    ACD/KOC (pH 5.5): 1409.40
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.05
    ACD/KOC (pH 7.4): 1409.40
    Polar Surface Area: 50 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 220.0±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):  433.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  60.28
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-011  atm-m3/mole
   Group Method:   3.88E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7679
   Biowin2 (Non-Linear Model)     :   0.4825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7183
   Biowin6 (MITI Non-Linear Model):   0.5176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3667
 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):  9.48E-007 Pa (7.11E-009 mm Hg)
  Log Koa (Koawin est  ): 11.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  0.0891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7661 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.42
      Log Koc:  1.848 

 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 = 0.832 (BCF = 6.795)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+007  hours   (8.984E+005 days)
    Half-Life from Model Lake : 2.352E+008  hours   (9.8E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0258          1.19         1000       
   Water     16.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.263           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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