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ChemSpider 2D Image | 4-(3-Chloropropoxy)benzonitrile | C10H10ClNO

4-(3-Chloropropoxy)benzonitrile

  • Molecular FormulaC10H10ClNO
  • Average mass195.645 Da
  • Monoisotopic mass195.045090 Da
  • ChemSpider ID13283521

More details:

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

4-(3-Chloropropoxy)benzonitrile [ACD/IUPAC Name]
4-(3-Chloropropoxy)benzonitrile [French] [ACD/IUPAC Name]
4-(3-Chlorpropoxy)benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-(3-chloropropoxy)- [ACD/Index Name]
111627-46-4 [RN]
MFCD09735786 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 344.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.0±20.9 °C
Index of Refraction: 1.532
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.98
ACD/KOC (pH 5.5): 765.08
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.98
ACD/KOC (pH 7.4): 765.08
Polar Surface Area: 33 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 167.1±5.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000437  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  90.82
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-006  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -4.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9819
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5792
   Biowin6 (MITI Non-Linear Model):   0.3927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6957
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 6.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  2.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.000182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4182 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  438.3
      Log Koc:  2.642 

 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 = 1.500 (BCF = 31.62)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      558.5  hours   (23.27 days)
    Half-Life from Model Lake :       6210  hours   (258.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.74  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.726           20.7         1000       
   Water     19.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.334           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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