ChemSpider 2D Image | 5-Chloroanthranilonitrile | C7H5ClN2


  • Molecular FormulaC7H5ClN2
  • Average mass152.581 Da
  • Monoisotopic mass152.014130 Da
  • ChemSpider ID72274

More details:

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

227-651-5 [EINECS]
2-Amino-5-chlorbenzonitril [German] [ACD/IUPAC Name]
2-Amino-5-chlorobenzonitrile [ACD/IUPAC Name]
2-Amino-5-chlorobenzonitrile [French] [ACD/IUPAC Name]
5922-60-1 [RN]
anthranilonitrile, 5-chloro-
Benzonitrile, 2-amino-5-chloro- [ACD/Index Name]
116783-26-7 [RN]

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

MFCD00017106 [DBID]
AP-685/40847984 [DBID]
ZINC00388439 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-00335]
    • Safety:

      20/21/22 Novochemy [NC-00335]
      20/21/22-36/37/38 Alfa Aesar B22690
      20/21/36/37/39 Novochemy [NC-00335]
      26-36/37 Alfa Aesar B22690
      6.1 Alfa Aesar B22690
      Danger Alfa Aesar B22690
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B22690
      GHS07 Biosynth W-105336
      GHS07; GHS09 Novochemy [NC-00335]
      H301-H311-H332-H315-H319-H335 Alfa Aesar B22690
      H302; H312; H315; H319; H332; H335 Biosynth W-105336
      H304; H403 Novochemy [NC-00335]
      IRRITANT Matrix Scientific 075060
      P261; P280; P305+P351+P338 Biosynth W-105336
      P261-P301+P310-P305+P351+P338-P361-P405-P501a Alfa Aesar B22690
      P309+P311; P211; P242 Novochemy [NC-00335]
      R22 Novochemy [NC-00335]
      Toxic/Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 3637-5-X2, 57892
      Warning Biosynth W-105336
      Warning Novochemy [NC-00335]
      Xn Abblis Chemicals AB1004221
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.7±23.2 °C
Index of Refraction: 1.610
Molar Refractivity: 39.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.16
ACD/KOC (pH 5.5): 243.61
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.16
ACD/KOC (pH 7.4): 243.63
Polar Surface Area: 50 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 114.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    MP  (exp database):  97 deg C
    BP  (exp database):  133.5 @ 0.5 mm Hg deg C
    Subcooled liquid VP: 0.00409 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):  1125
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1848.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-008  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.8269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  0.545 Pa (0.00409 mm Hg)
  Log Koa (Koawin est  ): 8.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  2.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.00233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5496 E-12 cm3/molecule-sec
      Half-Life =     1.927 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.92
      Log Koc:  1.643 

 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 = 0.700 (BCF = 5.009)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.696E+004  hours   (1957 days)
    Half-Life from Model Lake : 5.124E+005  hours   (2.135E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.147           46.2         1000       
   Water     27.2            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.25e+003 hr


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