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ChemSpider 2D Image | (1Z)-2-Chloro-N-isopropyl-2,2-diphenylethanimidoyl chloride | C17H17Cl2N

(1Z)-2-Chloro-N-isopropyl-2,2-diphenylethanimidoyl chloride

  • Molecular FormulaC17H17Cl2N
  • Average mass306.230 Da
  • Monoisotopic mass305.073792 Da
  • ChemSpider ID199447
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-2-Chlor-N-isopropyl-2,2-diphenylethanimidoylchlorid [German] [ACD/IUPAC Name]
(1Z)-2-Chloro-N-isopropyl-2,2-diphenylethanimidoyl chloride [ACD/IUPAC Name]
Benzeneethanimidoyl chloride, α-chloro-N-(1-methylethyl)-α-phenyl- [ACD/Index Name]
Chlorure de (1Z)-2-chloro-N-isopropyl-2,2-diphényléthanimidoyle [French] [ACD/IUPAC Name]
(1z)-2-chloro-2,2-diphenyl-n-(propan-2-yl)ethanimidoyl chloride
6316-80-9 [RN]

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

NSC22511 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 406.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 199.5±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14306.67
ACD/KOC (pH 5.5): 32817.08
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14309.26
ACD/KOC (pH 7.4): 32823.02
Polar Surface Area: 12 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 276.2±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  0.02841
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4512
   Biowin2 (Non-Linear Model)     :   0.0403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0080  (months      )
   Biowin4 (Primary Survey Model) :   3.0610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0968
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3704
 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):  0.0104 Pa (7.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8661 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.012E+005
      Log Koc:  5.700 

 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 = 4.349 (BCF = 2.231e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      113.4  hours   (4.725 days)
    Half-Life from Model Lake :       1384  hours   (57.66 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.73  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       0.189           23.6         1000       
   Water     1.89            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.39e+003 hr




                    

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