ChemSpider 2D Image | (1,1-~2~H_2_)Ethanamine | C2H5D2N

(1,1-2H2)Ethanamine

  • Molecular FormulaC2H5D2N
  • Average mass47.096 Da
  • Monoisotopic mass47.070404 Da
  • ChemSpider ID123692
  • Non-standard isotope - Non-standard isotope


More details:






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

(1,1-2H2)Ethanamin [German] [ACD/IUPAC Name]
(1,1-2H2)Ethanamine [ACD/IUPAC Name]
(1,1-2H2)Éthanamine [French] [ACD/IUPAC Name]
Ethan-1,1-d2-amine [ACD/Index Name]
17616-23-8 [RN]
Ethan-1,1-d2-amine

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

Density: 0.7±0.1 g/cm3
Boiling Point: 14.2±3.0 °C at 760 mmHg
Vapour Pressure: 1132.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.2±3.0 kJ/mol
Flash Point: -17.2±0.0 °C
Index of Refraction: 1.373
Molar Refractivity: 14.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 5.9±0.5 10-24cm3
Surface Tension: 21.7±3.0 dyne/cm
Molar Volume: 65.2±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) =  -0.15
    Log Kow (Exper. database match) =  -0.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  36.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80.5 deg C
    BP  (exp database):  16.5 deg C
    VP  (exp database):  1.05E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   8.68E-006  atm-m3/mole
   Exper Database: 1.23E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.508E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (exp database)
  Log Kaw used:  -3.299  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8799
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1240  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6611
   Biowin6 (MITI Non-Linear Model):   0.8004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9598
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.4E+005 Pa (1.05E+003 mm Hg)
  Log Koa (Koawin est  ): 3.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-011 
       Octanol/air (Koa) model:  3.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-010 
       Mackay model           :  1.71E-009 
       Octanol/air (Koa) model:  2.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8535 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.84
      Log Koc:  1.251 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      32.64  hours   (1.36 days)
    Half-Life from Model Lake :      412.4  hours   (17.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            9.26         1000       
   Water     48.2            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 317 hr




                    

Click to predict properties on the Chemicalize site






Advertisement