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Search term: 5345-54-0 (Found by approved synonym)
ChemSpider 2D Image | BZ6260000 | C7H8ClNO

BZ6260000

  • Molecular FormulaC7H8ClNO
  • Average mass157.598 Da
  • Monoisotopic mass157.029449 Da
  • ChemSpider ID20151

More details:

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

226-298-4 [EINECS]
3-Chlor-4-methoxyanilin [German] [ACD/IUPAC Name]
3-Chloro-4-methoxyaniline [ACD/IUPAC Name]
3-Chloro-4-méthoxyaniline [French] [ACD/IUPAC Name]
3-chloro-p-anisidine
5345-54-0 [RN]
Benzenamine, 3-chloro-4-methoxy- [ACD/Index Name]
BZ6260000
[5345-54-0] [RN]
199526-97-1 [RN]
More...

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

879162 [DBID]
MFCD00007771 [DBID]
228605_ALDRICH [DBID]
36762_RIEDEL [DBID]
BRN 0879162 [DBID]
CCRIS 4693 [DBID]
NSC 1706 [DBID]
NSC1706 [DBID]
NSC47359 [DBID]
ZINC00162405 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 271.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.7±21.8 °C
Index of Refraction: 1.573
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: 1.57
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.72
ACD/KOC (pH 5.5): 212.32
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.27
ACD/KOC (pH 7.4): 221.48
Polar Surface Area: 35 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 127.7±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) =  1.80
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0133  (Modified Grain method)
    MP  (exp database):  50-55 deg C
    Subcooled liquid VP: 0.0225 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):  1846
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3041.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-008  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -5.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3883
   Biowin2 (Non-Linear Model)     :   0.2883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3121
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0319
 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):  3 Pa (0.0225 mm Hg)
  Log Koa (Koawin est  ): 7.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  5.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-005 
       Mackay model           :  8E-005 
       Octanol/air (Koa) model:  0.000407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3324 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.7
      Log Koc:  1.722 

 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 = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        488  hours   (20.34 days)
    Half-Life from Model Lake :       5429  hours   (226.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.255           3.87         1000       
   Water     34.3            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 746 hr

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