Found 1 result

Search term: KGCNHWXDPDPSBV-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | XS9093000 | C7H6ClNO2

XS9093000

  • Molecular FormulaC7H6ClNO2
  • Average mass171.581 Da
  • Monoisotopic mass171.008713 Da
  • ChemSpider ID7202

More details:

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

1-(Chlormethyl)-4-nitrobenzol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-4-nitrobenzene [ACD/IUPAC Name]
1-(Chlorométhyl)-4-nitrobenzène [French] [ACD/IUPAC Name]
100-14-1 [RN]
202-822-7 [EINECS]
4-Nitrobenzyl chloride
Benzene, 1- (chloromethyl)-4-nitro-
Benzene, 1-(chloromethyl)-4-nitro- [ACD/Index Name]
p-Nitrobenzyl chloride
Toluene, α-chloro-p-nitro-
More...

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

3BLD9LVT3X [DBID]
MFCD00007374 [DBID]
140112_ALDRICH [DBID]
73185_FLUKA [DBID]
CCRIS 2325 [DBID]
HSDB 6323 [DBID]
NSC 9803 [DBID]
NSC9803 [DBID]
UNII:3BLD9LVT3X [DBID]
UNII-3BLD9LVT3X [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 292.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 130.7±20.4 °C
Index of Refraction: 1.574
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.48
ACD/KOC (pH 5.5): 534.91
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.48
ACD/KOC (pH 7.4): 534.91
Polar Surface Area: 46 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 129.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00302  (Modified Grain method)
    MP  (exp database):  71 deg C
    Subcooled liquid VP: 0.00821 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):  144.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-006  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.709E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -3.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2494
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0076
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  1.09 Pa (0.00821 mm Hg)
  Log Koa (Koawin est  ): 6.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  2.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.9E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  2.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6062 E-12 cm3/molecule-sec
      Half-Life =    17.643 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  597.2
      Log Koc:  2.776 

 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 = 1.311 (BCF = 20.48)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      233.7  hours   (9.739 days)
    Half-Life from Model Lake :       2660  hours   (110.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.66            423          1000       
   Water     21.4            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.215           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement