ChemSpider 2D Image | 2-Amino-5-chlorobenzaldehyde | C7H6ClNO

2-Amino-5-chlorobenzaldehyde

  • Molecular FormulaC7H6ClNO
  • Average mass155.582 Da
  • Monoisotopic mass155.013794 Da
  • ChemSpider ID2054307

More details:






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

20028-53-9 [RN]
2-Amino-5-chlorbenzaldehyd [German] [ACD/IUPAC Name]
2-Amino-5-chlorobenzaldehyde [ACD/IUPAC Name]
2-Amino-5-chlorobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2-amino-5-chloro- [ACD/Index Name]
MFCD02093936 [MDL number]
(S)-2-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-4-methylpentanoic acid
101-02-0 [RN]
2-amino-5-chloro-benzaldehyde
2-AMINO-5-CHLOROBENZALDEHYDE|2-AMINO-5-CHLOROBENZALDEHYDE
More...

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

CCRIS 4693 [DBID]
ZINC02389379 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-02720]
    • Safety:

      20/21/22 Novochemy [NC-02720]
      20/21/36/37/39 Novochemy [NC-02720]
      26-37 Alfa Aesar L17515
      36/37/38 Alfa Aesar L17515
      GHS07; GHS09 Novochemy [NC-02720]
      H304; H332 Novochemy [NC-02720]
      H315-H319-H335 Alfa Aesar L17515
      IRRITANT Matrix Scientific 073704
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L17515
      P332+P313; P305+P351+P338 Novochemy [NC-02720]
      R22 Novochemy [NC-02720]
      Warning Alfa Aesar L17515
      Warning Novochemy [NC-02720]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L17515

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

Density: 1.3±0.1 g/cm3
Boiling Point: 288.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 128.0±23.2 °C
Index of Refraction: 1.651
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.95
ACD/KOC (pH 5.5): 396.63
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.95
ACD/KOC (pH 7.4): 396.63
Polar Surface Area: 43 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 115.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00252  (Modified Grain method)
    Subcooled liquid VP: 0.00618 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):  4241
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -6.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5419
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5338
   Biowin6 (MITI Non-Linear Model):   0.4238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0077
 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):  0.824 Pa (0.00618 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-006 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2280 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.62
      Log Koc:  1.165 

 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 = 0.407 (BCF = 2.553)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.498E+004  hours   (3124 days)
    Half-Life from Model Lake : 8.181E+005  hours   (3.409E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0967          9.43         1000       
   Water     35.3            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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