ChemSpider 2D Image | 1-[(E)-Benzylideneamino]-3-chloro-2-propanol | C10H12ClNO

1-[(E)-Benzylideneamino]-3-chloro-2-propanol

  • Molecular FormulaC10H12ClNO
  • Average mass197.661 Da
  • Monoisotopic mass197.060745 Da
  • ChemSpider ID206938

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(E)-Benzylidenamino]-3-chlor-2-propanol [German] [ACD/IUPAC Name]
1-[(E)-Benzylideneamino]-3-chloro-2-propanol [ACD/IUPAC Name]
1-[(E)-Benzylidèneamino]-3-chloro-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-chloro-3-[[(1E)-phenylmethylene]amino]- [ACD/Index Name]
1-chloro-3-{[(e)-phenylmethylidene]amino}propan-2-ol
6937-15-1 [RN]
81340-57-0 [RN]

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

NSC40241 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 143.4±25.1 °C
Index of Refraction: 1.531
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 15.88
ACD/KOC (pH 5.5): 240.60
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.60
ACD/KOC (pH 7.4): 281.87
Polar Surface Area: 33 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 176.3±7.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-005  (Modified Grain method)
    Subcooled liquid VP: 7.04E-005 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):  2874
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  776.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -6.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8289
   Biowin2 (Non-Linear Model)     :   0.7800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.2327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6144
 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):  0.00939 Pa (7.04E-005 mm Hg)
  Log Koa (Koawin est  ): 7.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00032 
       Octanol/air (Koa) model:  1.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2979 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.5
      Log Koc:  2.468 

 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 = -0.273 (BCF = 0.5332)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.26E+004  hours   (3858 days)
    Half-Life from Model Lake :  1.01E+006  hours   (4.209E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.176           22.7         1000       
   Water     31.1            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 609 hr

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