ChemSpider 2D Image | (Z)-Benzaldoxime | C7H7NO

(Z)-Benzaldoxime

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID4481994

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-Benzaldehyde oxime
(Z)-Benzaldoxime
(Z)-N-Hydroxy-1-phenylmethanimin [German] [ACD/IUPAC Name]
(Z)-N-Hydroxy-1-phenylmethanimine [ACD/IUPAC Name]
(Z)-N-Hydroxy-1-phénylméthanimine [French] [ACD/IUPAC Name]
622-32-2 [RN]
Benzaldoxime, (Z)-
cis-Benzaldoxime
(NZ)-N-benzylidenehydroxylamine
(Z)-N-(PHENYLMETHYLIDENE)HYDROXYLAMINE
More...

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

12040_FLUKA [DBID]
NSC154850 [DBID]
YR8F3Q0KSH [DBID]
ZINC01695071 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 200.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 108.9±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 36.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.17
ACD/KOC (pH 5.5): 232.15
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.16
ACD/KOC (pH 7.4): 232.06
Polar Surface Area: 33 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 118.4±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) =  1.87
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0522  (Modified Grain method)
    MP  (exp database):  36.5 deg C
    BP  (exp database):  200 deg C
    Subcooled liquid VP: 0.0662 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):  3183
       log Kow used: 1.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  850.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (exp database)
  Log Kaw used:  -4.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8180
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9535  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3831
   Biowin6 (MITI Non-Linear Model):   0.4729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6102
 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):  8.83 Pa (0.0662 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-007 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.72E-005 
       Octanol/air (Koa) model:  7.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5659 E-12 cm3/molecule-sec
      Half-Life =     1.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 0.648 (BCF = 4.441)
       log Kow used: 1.75 (expkow database)

 Volatilization from Water:
    Henry LC:  3.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1806  hours   (75.26 days)
    Half-Life from Model Lake :  1.98E+004  hours   (824.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            39.1         1000       
   Water     32              360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 464 hr

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