ChemSpider 2D Image | MFCD00049246 | C9H8ClNO4

MFCD00049246

  • Molecular FormulaC9H8ClNO4
  • Average mass229.617 Da
  • Monoisotopic mass229.014191 Da
  • ChemSpider ID15614248

More details:

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

2-(Chlormethyl)-4-nitrophenyl-acetat [German] [ACD/IUPAC Name]
2-(Chloromethyl)-4-nitrophenyl acetate [ACD/IUPAC Name]
2-Acetoxy-5-nitrobenzyl chloride
5174-32-3 [RN]
Acétate de 2-(chlorométhyl)-4-nitrophényle [French] [ACD/IUPAC Name]
MFCD00049246
Phenol, 2-(chloromethyl)-4-nitro-, acetate (ester) [ACD/Index Name]
acetic acid [2-(chloromethyl)-4-nitrophenyl] ester
N1-Cyclohexyl-N4-phenylbenzene-1,4-diamine

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

9506KY62X7 [DBID]
CCRIS 4693 [DBID]
UNII:9506KY62X7 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 382.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 184.9±26.5 °C
Index of Refraction: 1.560
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.21
ACD/KOC (pH 5.5): 445.39
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.21
ACD/KOC (pH 7.4): 445.39
Polar Surface Area: 72 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 166.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000319 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):  161.8
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.299E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3960
   Biowin2 (Non-Linear Model)     :   0.3696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4060
 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):  0.0425 Pa (0.000319 mm Hg)
  Log Koa (Koawin est  ): 7.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-005 
       Octanol/air (Koa) model:  9.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00254 
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.000783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5602 E-12 cm3/molecule-sec
      Half-Life =    19.091 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.1
      Log Koc:  2.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.617  hours  
  Kb Half-Life at pH 7:       6.507  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.001 (BCF = 10.02)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8927  hours   (372 days)
    Half-Life from Model Lake : 9.751E+004  hours   (4063 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.699           458          1000       
   Water     21.2            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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